1180315
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
7
7
6
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
2
3
4
5
5
6
6
6
7
7
7
7
8
8
8
9
9
10
10
10
11
11
11
13
13
17
17
17
18
18
18
20
20
20
21
21
22
23
23
24
25
25
25
26
26
26
12
14
16
17
15
19
14
16
15
16
35
8
9
27
28
10
29
30
12
13
11
31
32
12
33
34
14
15
19
36
37
19
22
23
21
22
25
24
26
38
24
39
40
41
42
43
44
45
46
1
1
1
1
2
2
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
2
1
1
1
1
1
2
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
37
38
39
40
41
42
43
44
45
46
4.5274
8.0321
5.3923
9.9867
6.3518
6.7328
3.3424
2.3219
4.0274
2
2.7029
3.7183
5.0274
5.3364
5.7123
7.0547
8.3374
9.6201
9.3148
9.2535
10.2308
8.9481
10.5974
10.9028
8.5815
10.5361
3.116
3.8724
1.7081
2.3034
1.6208
1.4518
2.9426
2.1806
7.1459
8.3134
7.7231
8.3422
11.0141
11.5087
9.0406
8.1648
8.1223
11.1265
10.7255
9.9458
-0.3947
-1.3072
-3.6657
-0.8839
-0.7502
-2.5095
-2.7182
-2.5095
-1.9335
-1.5189
-0.7502
-0.9825
-1.9335
-0.9825
-2.7182
-1.5189
-0.355
0.8089
-0.1433
2.5018
2.7134
1.5495
1.0206
1.9729
3.2423
3.6657
-3.2955
-3.04
-2.5974
-3.1293
-1.0284
-1.8086
-0.1784
-0.4163
-2.9719
0.2646
-0.2711
1.4183
0.5615
2.1041
3.6589
3.7015
2.8257
3.4764
4.2561
3.855
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
5
5
6
6
9
9
13
13
18
18
20
20
21
23
12
14
14
16
15
16
12
13
14
15
22
23
21
22
24
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
609
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
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
00000371E07B300060000000000000000000000000012000000030608000000000004801C000001E04100000000C0485D800B38182C00008AC02A15274008310816408100988110044C808203AA0DD9184218860800028C9C71888C08EC0000200001000008000040000280000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-(3,4-dimethylphenyl)-2-oxo-ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[2-(3,4-dimethylphenyl)-2-oxoethyl]thio]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-(3,4-dimethylphenyl)-2-oxidanylidene-ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[2-(3,4-dimethylphenyl)-2-keto-ethyl]thio]-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H20N2O2S2/c1-11-7-8-13(9-12(11)2)15(23)10-25-20-21-18(24)17-14-5-3-4-6-16(14)26-19(17)22-20/h7-9H,3-6,10H2,1-2H3,(H,21,22,24)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
WYMOSMPBCOAVKH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
384.09662
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H20N2O2S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
384.515
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=C(C=C1)C(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=C(C=C1)C(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
112
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
384.09662
26
0
0
0
0
0
0
0
1
36