1191811
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
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
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
5
5
5
6
6
7
7
7
8
8
9
9
9
12
12
13
13
14
15
16
16
17
17
18
18
19
19
20
20
20
21
22
23
23
24
24
25
26
26
26
11
14
10
27
43
27
9
10
15
11
15
8
10
11
12
14
13
28
29
16
17
18
19
30
31
21
32
22
33
23
34
24
35
21
22
26
36
37
25
38
25
39
27
40
41
42
1
1
2
1
1
2
1
1
1
1
2
1
1
2
1
2
1
1
1
2
1
2
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
2
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
10.4114
8.5991
2.5369
3.403
7.7331
8.5991
9.4651
10.4114
6.8671
8.5991
9.4651
10.722
6.001
10.995
7.7331
11.7005
10.0542
5.135
6.001
11.3433
12.0112
10.3648
4.269
5.135
4.269
11.654
3.403
7.2656
6.4685
11.615
7.1962
12.1146
9.4475
5.135
6.538
12.6179
9.9508
3.732
5.135
12.2433
11.8466
11.0647
2
-2.1081
0.6966
-1.8034
-3.3034
-0.8034
-2.3034
-0.8034
-0.4987
-0.3034
-0.3034
-1.8034
0.4518
-0.8034
-1.3034
-1.8034
0.6581
1.1962
-0.3034
-1.8034
2.3529
1.6086
2.1467
-0.8034
-2.3034
-1.8034
3.3034
-2.3034
0.1715
0.1715
-1.3034
-2.1134
0.1966
1.0683
0.3166
-2.1134
1.7364
2.6081
-0.4934
-2.9234
3.1108
3.8927
3.496
-2.1134
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
5
5
6
6
7
7
7
8
12
12
13
13
16
17
18
19
20
20
23
24
11
14
10
15
11
15
8
10
11
14
16
17
18
19
21
22
23
24
21
22
25
25
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
594
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
00000371E07B300040000000000000000000000000012000000030608000000000004001D000001E04000800000C00C5D804B38983000208AC0221D37C00830081640810098811084CC808263AA0DD9184718864C601A8D9C798C8F08EC0000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[[4-oxo-5-(p-tolyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[[5-(4-methylphenyl)-4-oxo-3-thieno[2,3-d]pyrimidinyl]methyl]benzoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[[5-(4-methylphenyl)-4-oxidanylidene-thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[[4-keto-5-(p-tolyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H16N2O3S/c1-13-2-6-15(7-3-13)17-11-27-19-18(17)20(24)23(12-22-19)10-14-4-8-16(9-5-14)21(25)26/h2-9,11-12H,10H2,1H3,(H,25,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
BRJFYJJNEULYDU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
376.088163
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H16N2O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
376.42834
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)C2=CSC3=C2C(=O)N(C=N3)CC4=CC=C(C=C4)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)C2=CSC3=C2C(=O)N(C=N3)CC4=CC=C(C=C4)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
98.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
376.088163
27
0
0
0
0
0
0
0
1
1