54691676
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5.5443
7.1279
10.7157
3.732
2
9.1279
3.732
9.1279
10.7157
6.1656
4.5981
4.5981
5.5443
6.1279
3.732
2.866
2.866
7.6279
8.6279
10.1279
5.855
11.6667
11.6667
12.4758
3.732
2.3291
7.0453
7.7356
8.8179
3.1951
12.1683
12.8402
12.9774
12.1113
-0.8871
-0.0824
-2.6234
-2.0824
0.9176
-0.0824
0.9176
-1.8144
-1.0054
2.6234
0.4176
-0.5824
0.7224
-0.0824
-1.0824
-0.5824
0.4176
-0.9484
-0.9484
-1.8144
1.6729
-1.3144
-2.3144
-0.7266
1.5376
-0.8924
-1.1604
-1.559
-2.3513
-2.3924
-2.6788
-1.2282
-0.3622
-0.225
8
8
8
8
8
8
8
8
8
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8
1
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3
7
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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
620
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073B00060000000000000000000000000016240000020000000000000004001E000001E04100800000C0C85DE00A3D192C81208BC0725727400A3F1A9612A39018814106CC888A622E0191084500C2ED503E8992E8000000C00000000000000000000000000000000000000000000
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-(4-methylthiazol-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-(4-methyl-2-thiazolyl)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-(4-methyl-1,3-thiazol-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-(4-methyl-1,3-thiazol-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-(4-methylthiazol-2-yl)acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C14H10N4O3S3/c1-6-4-23-14(16-6)18-10(21)5-22-13-7(3-15)11-12(24-13)8(19)2-9(20)17-11/h2,4H,5H2,1H3,(H,16,18,21)(H2,17,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
NEXLANTULAIRDK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
377.991503
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C14H10N4O3S3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
378.4492
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CSC(=N1)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
CC1=CSC(=N1)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
197
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
377.991503
24
0
0
0
0
0
0
0
1
45