53377399
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
47
48
49
50
16
16
8
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
1
1
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
4
5
6
7
7
7
8
8
8
9
9
9
9
10
10
11
11
11
12
12
13
13
13
14
14
14
15
15
15
16
17
17
18
18
22
23
23
24
24
25
25
26
26
27
27
28
16
19
21
10
17
20
44
20
22
19
21
43
21
22
45
10
13
14
15
11
29
12
30
31
16
18
32
39
40
36
37
38
33
34
35
17
41
42
19
20
23
24
25
26
46
27
47
28
48
28
49
50
1
1
2
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
2
1
2
1
1
1
1
10
3
9
11
29
3
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
47
48
49
50
6.4103
7.9939
3.732
6.0531
7.6995
9.4939
7.9939
9.4939
2.866
3.732
4.5981
5.4641
2
2.366
3.366
5.4641
4.5981
6.4103
6.9939
6.721
8.4939
9.9939
10.9939
11.4939
11.4939
12.4939
12.4939
12.9939
3.1951
4.9966
4.1996
2.31
3.903
3.676
2.8291
1.8291
2.056
2.903
1.4631
1.69
4.1996
4.9966
8.3039
6.2458
9.8039
11.1839
11.1839
12.8039
12.8039
13.6139
-1.0501
-1.9774
-0.7454
2.2542
1.7161
-2.8435
-0.2454
-1.1114
0.7546
0.2546
0.7546
0.2546
1.2546
-0.1114
1.6206
-0.7454
-1.2454
0.5593
-0.2454
1.5098
-1.1114
-1.9774
-1.9774
-1.1114
-2.8435
-1.1114
-2.8435
-1.9774
-0.0554
1.2296
1.2296
1.7915
1.3106
2.1576
1.9306
0.1986
-0.6484
-0.4214
1.5646
0.7177
-1.7204
-1.7204
0.2915
2.8435
-0.5745
-0.5745
-3.3804
-0.5745
-3.3804
-1.9774
8
8
3
8
8
8
8
8
8
8
8
8
1
1
10
12
12
18
23
23
24
25
26
27
16
19
9
16
18
19
24
25
26
27
28
28
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
616
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100800000E14A1D802338982C006088C0221D25800830080650819088811004CC888263AE0B5998671886EC10368F9E798FC6ECF80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(benzoylcarbamothioylamino)-5-tert-butyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[benzamido(sulfanylidene)methyl]amino]-5-tert-butyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(benzoylcarbamothioylamino)-5-tert-butyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-tert-butyl-2-(phenylcarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(benzoylthiocarbamoylamino)-5-tert-butyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H22N2O4S2/c1-20(2,3)14-9-12-13(10-26-14)28-17(15(12)18(24)25)22-19(27)21-16(23)11-7-5-4-6-8-11/h4-8,14H,9-10H2,1-3H3,(H,24,25)(H2,21,22,23,27)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ZFCKCMYWAFSXOW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
418.102099
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H22N2O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
418.52968
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)C1CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)C1CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
148
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
418.102099
28
1
0
1
0
0
0
0
1
11