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5.5443
7.1279
3.732
10.1279
2
9.1279
3.732
9.1279
6.1656
4.5981
4.5981
5.5443
6.1279
3.732
2.866
2.866
7.6279
10.1279
8.6279
10.6279
10.6279
5.855
11.6279
11.6279
12.1279
10.6279
3.732
2.3291
7.0453
7.7356
8.8179
10.3179
11.9379
11.9379
12.7479
3.1951
11.1648
10.9379
10.091
-0.8586
-0.0538
-2.0538
-0.0538
0.9462
-0.0538
0.9462
-1.7859
2.6519
0.4462
-0.5538
0.7509
-0.0538
-1.0538
-0.5538
0.4462
-0.9199
-1.7859
-0.9199
-0.9199
-2.6519
1.7014
-0.9199
-2.6519
-1.7859
0.8122
1.5662
-0.8638
-1.1319
-1.5304
-2.3228
-3.1889
-0.3829
-3.1889
-1.7859
-2.3638
0.5022
1.3491
1.1222
8
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0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
647
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07B380060000000000000000000000000012000000030400000000000004001C000001E04100800000C0C85D802B2C782C006089C0625525000A30980212A10088814076CC80EA622E4B19B85702C66D411F8F90F9040000C00000000000010000000000000002000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-(2-methoxyphenyl)acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-methoxyphenyl)ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-(2-methoxyphenyl)acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C17H13N3O4S2/c1-24-12-5-3-2-4-10(12)19-14(23)8-25-17-9(7-18)15-16(26-17)11(21)6-13(22)20-15/h2-6H,8H2,1H3,(H,19,23)(H2,20,21,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
HOSMIRBWUVGCSF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
387.034748
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C17H13N3O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
387.43282
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC=CC=C1NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC=CC=C1NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
165
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
387.034748
26
0
0
0
0
0
0
0
1
27