54691674
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
16
16
16
8
8
8
7
7
7
7
7
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
2
2
3
3
4
4
5
6
7
7
7
8
8
8
9
9
10
11
12
12
13
14
14
16
17
17
19
19
19
20
20
20
20
25
25
25
13
15
15
19
22
23
16
36
18
21
12
18
26
21
23
32
10
22
23
24
13
14
16
15
24
17
18
27
21
28
29
22
25
30
31
33
34
35
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
2
2
3
2
1
1
2
1
2
1
1
1
1
1
1
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
5.5443
7.1279
10.7157
3.732
2
9.1279
3.732
9.1279
11.6667
10.7157
6.1656
4.5981
4.5981
5.5443
6.1279
3.732
2.866
2.866
7.6279
12.4758
8.6279
11.6667
10.1279
5.855
13.3893
3.732
2.3291
7.0453
7.7356
12.8225
12.0298
8.8179
13.1371
13.9557
13.6415
3.1951
-0.8871
-0.0824
-1.0054
-2.0824
0.9176
-0.0824
0.9176
-1.8144
-2.3144
-2.6234
2.6234
0.4176
-0.5824
0.7224
-0.0824
-1.0824
-0.5824
0.4176
-0.9484
-0.7266
-0.9484
-1.3144
-1.8144
1.6729
-1.1334
1.5376
-0.8924
-1.1604
-1.559
-0.2126
-0.2959
-2.3513
-1.6998
-1.3855
-0.567
-2.3924
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
3
3
7
7
9
9
10
12
12
13
14
16
17
13
15
22
23
12
18
10
22
23
13
14
16
15
17
18
0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
636
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073B00060000000000000000000000000016240000020000000000000004001E000001E04180800000C0C85DA0083D182C00208BE0625727000B30182612819158814304CC888A622E0181084500C36DD03E8990E8000000C00000000000000000000000000000000000000000000
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-ethyl-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-ethyl-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-ethyl-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-ethyl-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-ethyl-1,3,4-thiadiazol-2-yl)acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C14H11N5O3S3/c1-2-10-18-19-14(24-10)17-9(22)5-23-13-6(4-15)11-12(25-13)7(20)3-8(21)16-11/h3H,2,5H2,1H3,(H2,16,20,21)(H,17,19,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PSMLCHRXUFVENY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
393.002402
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C14H11N5O3S3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
393.46384
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC1=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
CCC1=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
210
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
393.002402
25
0
0
0
0
0
0
0
1
45