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5.5443
7.1279
3.732
10.1279
12.1279
2
9.1279
3.732
9.1279
6.1656
4.5981
4.5981
5.5443
6.1279
3.732
10.1279
2.866
2.866
7.6279
10.6279
8.6279
10.6279
11.6279
11.6279
12.1279
5.855
10.6279
13.1279
3.732
7.0453
7.7356
2.3291
8.8179
10.3179
11.9379
12.7479
3.1951
11.1648
10.9379
10.091
13.1279
13.7479
13.1279
-0.4256
0.3792
-1.6208
0.3792
-3.0849
1.3792
0.3792
1.3792
-1.3529
3.0849
0.8792
-0.1208
1.1839
0.3792
-0.6208
-1.3529
-0.1208
0.8792
-0.4869
-0.4869
-0.4869
-2.2189
-2.2189
-0.4869
-1.3529
2.1344
1.2452
-3.0849
1.9992
-0.6989
-1.0974
-0.4308
-1.8898
-2.7558
0.0501
-1.3529
-1.9308
0.9352
1.7821
1.5552
-3.7049
-3.0849
-2.4649
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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
694
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07B380060000000000000000000000000012000000030400000000000004001C000001E04100800000C0C85D802B2C782C006089C0625525000A30980212A10088814076CC80EA622E4B19B85702C66D419F8F90FD050030C01000002000010000200000400002000000000000000
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-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C18H15N3O5S2/c1-25-9-3-4-13(26-2)11(5-9)20-15(24)8-27-18-10(7-19)16-17(28-18)12(22)6-14(23)21-16/h3-6H,8H2,1-2H3,(H,20,24)(H2,21,22,23)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
PSIZKQLLXCUOIU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
417.045313
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C18H15N3O5S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
417.4588
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC(=C(C=C1)OC)NC(=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(=C(C=C1)OC)NC(=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
174
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
417.045313
28
0
0
0
0
0
0
0
1
27