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5.6783
7.2619
3
5.3211
6.9674
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
10.2619
11.7619
12.2619
4.2646
3.4675
3.4675
4.2646
2
1.38
2
3.0369
2.19
1.9631
7.5719
5.5137
9.0719
10.4519
12.0719
9.7249
9.9519
10.7988
12.0719
12.8819
-0.6171
-1.5444
-0.3124
2.6872
2.1491
-2.4105
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
-3.2765
-0.6784
-1.5444
1.6626
1.6626
-1.2873
-1.2873
1.3076
0.6876
0.0676
1.8636
2.0906
1.2436
0.7245
3.2765
-0.1415
-0.1415
-2.9474
-2.9665
-3.8134
-3.5865
-0.1415
-1.5444
8
8
8
8
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1
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12
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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
613
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100800000C44A1D802338982C006088C0221D25800830080650819088811004CC888263AE0B5998671886EC10368F9E798FC9ECE80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
5,5-dimethyl-2-[(2-methylbenzoyl)carbamothioylamino]-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
5,5-dimethyl-2-[[[[(2-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
5,5-dimethyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
5,5-dimethyl-2-[(2-methylphenyl)carbonylcarbamothioylamino]-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-toluoylthiocarbamoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H20N2O4S2/c1-10-6-4-5-7-11(10)15(22)20-18(26)21-16-14(17(23)24)12-8-19(2,3)25-9-13(12)27-16/h4-7H,8-9H2,1-3H3,(H,23,24)(H2,20,21,22,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
YJHDEETZZLDHEI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
404.086449
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H20N2O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
404.5031
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=CC=C1C(=O)NC(=S)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=CC=C1C(=O)NC(=S)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
148
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
404.086449
27
0
0
0
0
0
0
0
1
11