53301932
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
16
16
8
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
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
8
8
8
9
9
9
10
10
10
11
11
11
12
12
13
14
14
15
15
15
16
16
16
17
17
21
22
22
23
23
24
24
25
25
26
26
28
28
28
13
18
20
10
14
19
40
19
21
27
28
18
20
39
20
21
41
11
15
16
12
29
30
13
17
14
31
32
33
37
38
34
35
36
18
19
22
23
24
25
42
26
43
27
44
27
45
46
47
48
1
1
2
1
1
1
1
2
2
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
2
1
1
2
1
1
1
2
1
2
1
1
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
47
48
5.6783
7.2619
3
5.3211
6.9674
8.7619
13.2619
7.2619
8.7619
3
3.866
4.732
4.732
3.866
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
13.7619
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
13.2249
14.0719
14.2988
-1.0501
-1.9774
-0.7454
2.2542
1.7161
-2.8435
-1.9774
-0.2454
-1.1114
0.2546
0.7546
0.2546
-0.7454
-1.2454
0.2546
1.1206
0.5593
-0.2454
1.5098
-1.1114
-1.9774
-1.9774
-2.8435
-1.1114
-2.8435
-1.1114
-1.9774
-2.8435
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
-3.3804
-0.5745
-3.3804
-0.5745
-3.1535
-3.3804
-2.5335
8
8
8
8
8
8
8
8
8
8
8
1
1
12
12
17
22
22
23
24
25
26
13
18
13
17
18
23
24
25
26
27
27
0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
621
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
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
00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100800000C44A1D802338F82C006088C0221D25800830880652819088811064CC88C263AE4B59B8671A86EC11368F9E798FC1ECEA0000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(4-methoxybenzoyl)carbamothioylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[[[(4-methoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(4-methoxybenzoyl)carbamothioylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(4-methoxyphenyl)carbonylcarbamothioylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
5,5-dimethyl-2-(p-anisoylthiocarbamoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H20N2O5S2/c1-19(2)8-12-13(9-26-19)28-16(14(12)17(23)24)21-18(27)20-15(22)10-4-6-11(25-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,23,24)(H2,20,21,22,27)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NOMCDJHIRFXDGO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
420.081364
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H20N2O5S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
420.5025
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=C(C=C3)OC)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=C(C=C3)OC)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
157
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
420.081364
28
0
0
0
0
0
0
0
1
11