1067699
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5.6783
7.2619
3
5.3211
6.9674
8.7619
7.2619
8.7619
3
3.866
4.732
4.732
3.866
2
2.5
5.6783
6.2619
5.9889
7.7619
5.6318
4.9639
9.2619
10.2619
10.7619
10.7619
11.7619
11.7619
12.2619
4.2646
3.4675
3.4675
4.2646
2
1.38
3.0369
2.19
1.9631
2
7.5719
6.1787
6.0143
9.0719
5.4254
4.5498
4.5024
10.4519
10.4519
12.0719
12.0719
12.8819
-1.6029
-2.5302
-1.2982
1.7014
1.1633
-3.3962
-0.7982
-1.6642
-0.2982
0.2018
-0.2982
-1.2982
-1.7982
-0.2982
0.5679
0.0066
-0.7982
0.9571
-1.6642
2.6519
3.3962
-2.5302
-2.5302
-3.3962
-1.6642
-3.3962
-1.6642
-2.5302
0.6768
0.6768
-2.2731
-2.2731
0.3219
-0.2982
0.8779
1.1048
0.2579
-0.9182
-0.2612
2.3599
3.1398
-1.1272
3.8103
3.8577
2.9822
-3.9332
-1.1272
-3.9332
-1.1272
-2.5302
8
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1
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
607
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100000000C44A1D802338982C004088C0221D25800830080650819088811004CC888263AE0B5998631886EC10368E9E798FC1ECE80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[benzamido(sulfanylidene)methyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 5,5-dimethyl-2-(phenylcarbonylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(benzoylthiocarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C20H22N2O4S2/c1-4-25-18(24)15-13-10-20(2,3)26-11-14(13)28-17(15)22-19(27)21-16(23)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H2,21,22,23,27)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
JDASTVRHVYWPRX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
418.102099
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C20H22N2O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
418.52968
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=S)NC(=O)C3=CC=CC=C3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=S)NC(=O)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
137
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
418.102099
28
0
0
0
0
0
0
0
1
11