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4.6783
6.2619
2
4.3211
5.9674
7.7619
6.2619
7.7619
3.732
2.866
3.732
2
4.6783
2.866
5.2619
4.9889
6.7619
8.2619
9.2619
9.7619
9.7619
10.7619
10.7619
11.2619
3.2646
2.4675
1.788
1.3894
2.4675
3.2646
6.5719
8.0719
4.5137
9.4519
9.4519
11.0719
11.0719
11.8819
-1.0501
-1.9774
-0.7454
2.2542
1.7161
-2.8435
-0.2454
-1.1114
0.2546
0.7546
-0.7454
0.2546
0.5593
-1.2454
-0.2454
1.5098
-1.1114
-1.9774
-1.9774
-1.1114
-2.8435
-1.1114
-2.8435
-1.9774
1.2296
1.2296
0.8372
0.1469
-1.7204
-1.7204
0.2915
-0.5745
2.8435
-0.5745
-3.3804
-0.5745
-3.3804
-1.9774
8
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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
510
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
00000371C07B380060000000000000000000000000012000000034400000000000004801C000001E04100800000C00A1D802318982C006088C0221D25800830080650819088811004CC888263AE0B5998671886EC10368F9E798BC0A8E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(benzoylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[benzamido(sulfanylidene)methyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(benzoylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(phenylcarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(benzoylthiocarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C16H14N2O4S2/c19-13(9-4-2-1-3-5-9)17-16(23)18-14-12(15(20)21)10-6-7-22-8-11(10)24-14/h1-5H,6-8H2,(H,20,21)(H2,17,18,19,23)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OHWYZDOSPXBVBL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
362.039499
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C16H14N2O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
362.42336
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1COCC2=C1C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1COCC2=C1C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)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
362.039499
24
0
0
0
0
0
0
0
1
11