54693369
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5.5443
7.1279
10.7157
12.4758
3.732
2
9.1279
3.732
9.1279
10.7157
11.6667
6.1656
4.5981
4.5981
5.5443
6.1279
3.732
2.866
2.866
7.6279
8.6279
5.855
10.1279
13.3893
11.6667
14.1983
3.732
2.3291
7.0453
7.7356
8.8179
3.1951
13.0426
13.8353
14.5628
14.6999
13.8339
-0.8871
-0.0824
-1.0054
-0.7266
-2.0824
0.9176
-0.0824
0.9176
-1.8144
-2.6234
-2.3144
2.6234
0.4176
-0.5824
0.7224
-0.0824
-1.0824
-0.5824
0.4176
-0.9484
-0.9484
1.6729
-1.8144
-1.1334
-1.3144
-0.5456
1.5376
-0.8924
-1.1604
-1.559
-2.3513
-2.3924
-1.6474
-1.564
-1.0472
-0.1811
-0.044
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0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
654
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073B00070000000000000000000000000016240000020000000000000004001E000001E04180800000C0C85D80083D182C00208BE0625527000B30182612819058814004CC888A622E0181084500C36D503E8990E8000000C00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C14H11N5O3S4/c1-2-23-14-19-18-13(26-14)17-9(22)5-24-12-6(4-15)10-11(25-12)7(20)3-8(21)16-10/h3H,2,5H2,1H3,(H2,16,20,21)(H,17,18,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YMBFCWFPNGWBTN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
424.974473
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C14H11N5O3S4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
425.52884
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCSC1=NN=C(S1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCSC1=NN=C(S1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
235
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
424.974473
26
0
0
0
0
0
0
0
1
45