19652155
  -OEChem-05122401522D

 44 45  0     0  0  0  0  0  0999 V2000
    3.2601   -0.3144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    1.5127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -2.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    2.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -4.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -4.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032    4.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.9848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.7661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.1641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -3.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    0.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -4.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -5.4733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -1.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -1.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    2.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    3.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   -1.0060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -0.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426   -0.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266    3.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    5.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    4.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 19  2  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
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 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19652155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQQAAAADADh2AYziYLABAiMAiDSSACDAIBlCBkIiJEITMiIJjrgtZmGMYhu0ANo6WeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(allylcarbamothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-4-phenyl-2-[[(prop-2-enylamino)-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 5-methyl-4-phenyl-2-(prop-2-enylcarbamothioylamino)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 5-methyl-4-phenyl-2-(prop-2-enylcarbamothioylamino)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-methyl-4-phenyl-2-(prop-2-enylcarbamothioylamino)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(allylthiocarbamoylamino)-5-methyl-4-phenyl-thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O2S2/c1-4-11-19-18(23)20-16-15(17(21)22-5-2)14(12(3)24-16)13-9-7-6-8-10-13/h4,6-10H,1,5,11H2,2-3H3,(H2,19,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
GCTCBNBMVPEOTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
360.09662023

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
360.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)NCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)NCC=C

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.09662023

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  9  8
10  14  8
10  15  8
14  16  8
15  17  8
16  18  8
17  18  8
7  8  8
7  9  8
8  11  8

$$$$