53301937
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
39
40
41
42
43
44
45
46
16
16
8
8
8
7
7
6
6
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
1
1
1
1
1
1
1
1
2
3
3
4
5
6
6
6
7
7
7
8
8
8
8
9
9
9
10
10
10
11
11
11
12
12
14
14
14
15
15
15
16
16
20
21
21
22
22
23
23
24
24
25
25
26
13
17
19
18
40
18
20
17
19
39
19
20
41
9
10
14
15
11
27
28
12
29
30
13
31
32
13
16
33
37
38
34
35
36
17
18
21
22
23
24
42
25
43
26
44
26
45
46
1
1
2
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
2
1
1
1
2
1
2
1
1
1
1
1
3
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
39
40
41
42
43
44
45
46
5.6783
7.2619
5.3211
6.9674
8.7619
7.2619
8.7619
3
3
3.866
3.866
4.732
4.732
2
2.5
5.6783
6.2619
5.9889
7.7619
9.2619
10.2619
10.7619
10.7619
11.7619
11.7619
12.2619
2.3894
2.788
4.2646
3.4675
3.4675
4.2646
2
3.0369
2.19
1.9631
1.38
2
7.5719
5.5137
9.0719
10.4519
10.4519
12.0719
12.0719
12.8819
-1.0501
-1.9774
2.2542
1.7161
-2.8435
-0.2454
-1.1114
0.2546
-0.7454
0.7546
-1.2454
0.2546
-0.7454
0.2546
1.1206
0.5593
-0.2454
1.5098
-1.1114
-1.9774
-1.9774
-1.1114
-2.8435
-1.1114
-2.8435
-1.9774
-0.6377
-1.328
1.2296
1.2296
-1.7204
-1.7204
0.8746
1.4306
1.6576
0.8106
0.2546
-0.3654
0.2915
2.8435
-0.5745
-0.5745
-3.3804
-0.5745
-3.3804
-1.9774
8
8
8
8
8
8
8
8
8
8
8
1
1
12
12
16
21
21
22
23
24
25
13
17
13
16
17
22
23
24
25
26
26
0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
575
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B300060000000000000000000000000012000000030600000000000004801C000001E04100800000E0081D800338982C002088C0221D25800830080650819088811004CC888263AE095918471886EC10368D9E798C8F08F80000000000000002000040000080000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(benzoylcarbamothioylamino)-5,5-dimethyl-6,7-dihydro-4H-benzothiophene-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[benzamido(sulfanylidene)methyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(benzoylcarbamothioylamino)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
5,5-dimethyl-2-(phenylcarbonylcarbamothioylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(benzoylthiocarbamoylamino)-5,5-dimethyl-6,7-dihydro-4H-benzothiophene-3-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H20N2O3S2/c1-19(2)9-8-13-12(10-19)14(17(23)24)16(26-13)21-18(25)20-15(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,23,24)(H2,20,21,22,25)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NZZNWVHVNDSNKZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
388.091535
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H20N2O3S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
388.5037
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(CCC2=C(C1)C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)C(=O)O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(CCC2=C(C1)C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)C(=O)O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
139
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
388.091535
26
0
0
0
0
0
0
0
1
11