54691642
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
16
16
9
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
5
6
7
7
7
8
8
8
9
10
10
11
12
12
14
15
15
17
17
17
18
18
20
20
20
21
22
22
23
24
26
26
26
11
13
13
17
21
14
38
16
19
10
16
27
18
19
31
25
11
12
14
13
25
15
16
28
19
29
30
21
22
23
24
26
23
24
32
33
34
35
36
37
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
3
2
1
1
2
1
2
1
1
1
1
1
2
1
2
1
1
1
2
1
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
5.5443
7.1279
10.1279
3.732
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
12.1279
10.6279
10.6279
11.6279
11.6279
5.855
13.1279
3.732
2.3291
7.0453
7.7356
8.8179
10.3179
11.9379
11.9379
13.1279
13.7479
13.1279
3.1951
-0.8586
-0.0538
-0.0538
-2.0538
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
-1.7859
-0.9199
-2.6519
-0.9199
-2.6519
1.7014
-1.7859
1.5662
-0.8638
-1.1319
-1.5304
-2.3228
-3.1889
-0.3829
-3.1889
-2.4059
-1.7859
-1.1659
-2.3638
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
7
7
10
10
11
12
14
15
18
18
20
20
21
22
11
13
10
16
11
12
14
13
15
16
21
22
23
24
23
24
0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
665
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07B310060000000000000000000000000012000000030400000000000004001C000001F04100800000C0C85D808B2C182C002089C0625525000A30180212A10088814006CC808A622E0919184700C66D401E8D90F9080000E08000000000000001000000000000000000000000000
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-fluoro-4-methyl-phenyl)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-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)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-fluoranyl-4-methyl-phenyl)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-fluoro-4-methyl-phenyl)acetamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C17H12FN3O3S2/c1-8-2-3-11(10(18)4-8)20-14(24)7-25-17-9(6-19)15-16(26-17)12(22)5-13(23)21-15/h2-5H,7H2,1H3,(H,20,24)(H2,21,22,23)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
ARCJREXDSBHEON-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
389.030411
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C17H12FN3O3S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
389.423883
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC(=C(C=C1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC(=C(C=C1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)F
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
156
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
389.030411
26
0
0
0
0
0
0
0
1
27