53301934
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5.6783
7.2619
3
5.3211
6.9674
8.7619
12.2619
7.2619
8.7619
3
3.866
4.732
4.732
3.866
2
2.5
5.6783
6.2619
5.9889
7.7619
9.2619
10.2619
10.7619
10.7619
11.7619
11.7619
12.2619
13.2619
4.2646
3.4675
3.4675
4.2646
2
3.0369
2.19
1.9631
1.38
2
7.5719
5.5137
9.0719
10.4519
10.4519
12.0719
12.8819
13.2619
13.8819
13.2619
-0.6171
-1.5444
-0.3124
2.6872
2.1491
-2.4105
-3.2765
0.1876
-0.6784
0.6876
1.1876
0.6876
-0.3124
-0.8124
0.6876
1.5536
0.9923
0.1876
1.9429
-0.6784
-1.5444
-1.5444
-2.4105
-0.6784
-2.4105
-0.6784
-1.5444
-3.2765
1.6626
1.6626
-1.2873
-1.2873
1.3076
1.8636
2.0906
1.2436
0.6876
0.0676
0.7245
3.2765
-0.1415
-2.9474
-0.1415
-0.1415
-1.5444
-3.8965
-3.2765
-2.6565
8
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0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
629
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100800000C44A1D802338F82C006088C0221D25800830880652819088811064CC88C263AE4B59B8671A86EC11368F9E7BAFC1ECE80000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(3-methoxybenzoyl)carbamothioylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[[[(3-methoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(3-methoxybenzoyl)carbamothioylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(3-methoxyphenyl)carbonylcarbamothioylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(m-anisoylthiocarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H20N2O5S2/c1-19(2)8-12-13(9-26-19)28-16(14(12)17(23)24)21-18(27)20-15(22)10-5-4-6-11(7-10)25-3/h4-7H,8-9H2,1-3H3,(H,23,24)(H2,20,21,22,27)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PDKBHQMDRTYQFK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
420.081364
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H20N2O5S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
420.5025
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC(=CC=C3)OC)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC(=CC=C3)OC)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
157
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
420.081364
28
0
0
0
0
0
0
0
1
11