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5.6783
7.2619
3
5.3211
6.9674
10.2619
8.7619
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
10.7619
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
12.0719
12.0719
12.8819
10.2249
11.0719
11.2988
-0.1841
-1.1114
0.1206
3.1202
2.5821
-2.8435
-1.9774
0.6206
-0.2454
1.1206
1.6206
1.1206
0.1206
-0.3794
1.1206
1.9866
1.4254
0.6206
2.3759
-0.2454
-1.1114
-1.1114
-1.9774
-0.2454
-1.9774
-0.2454
-1.1114
-3.7095
2.0956
2.0956
-0.8543
-0.8543
1.7406
2.2966
2.5236
1.6766
1.1206
0.5006
1.1576
3.7095
0.2915
0.2915
-2.5144
0.2915
-1.1114
-4.0195
-4.2464
-3.3995
8
8
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8
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8
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8
1
1
12
12
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13
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0
Compound
Canonicalized
5
2011.09.13
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
00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100800000C44A1D802338F82C006088C0221D25800830880652819088811064CC88C263EE4B59B8671E86EE11368F9E798FC3ECE80000000000800000000000000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(2-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-[[[[(2-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-[(2-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-[(2-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
5,5-dimethyl-2-(o-anisoylthiocarbamoylamino)-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)8-11-13(9-26-19)28-16(14(11)17(23)24)21-18(27)20-15(22)10-6-4-5-7-12(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
LCPIQKLJYLGDJZ-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=C3OC)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=C3OC)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