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6.1783
7.7619
3.5
5.8211
7.4674
9.2619
7.7619
9.2619
3.5
4.366
5.232
2.5
5.232
3
4.366
6.1783
2
6.7619
6.4889
8.2619
6.1318
5.4639
9.7619
10.7619
11.2619
11.2619
12.2619
12.2619
12.7619
4.7646
3.9675
2.6077
1.9174
3.5369
2.69
2.4631
3.9675
4.7646
1.4631
1.69
2.5369
8.0719
6.6787
6.5143
9.5719
5.9254
5.0498
5.0024
10.9519
10.9519
12.5719
12.5719
13.3819
-1.6029
-2.5302
-1.2982
1.7014
1.1633
-3.3962
-0.7982
-1.6642
-0.2982
0.2018
-0.2982
-0.2982
-1.2982
0.5679
-1.7982
0.0066
-1.1642
-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
0.3124
-0.0861
0.8779
1.1048
0.2579
-2.2731
-2.2731
-0.8542
-1.7011
-1.4742
-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
8
5
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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
626
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100000000C44A1D802338982C004088C0221D25800830080650819088811004CC888263AE0B5998631886EC10368E9E798FC7ECE80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl (5R)-2-(benzoylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(5R)-2-[[benzamido(sulfanylidene)methyl]amino]-5-ethyl-5-methyl-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 (5R)-2-(benzoylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl (5R)-5-ethyl-5-methyl-2-(phenylcarbonylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(5R)-2-(benzoylthiocarbamoylamino)-5-ethyl-5-methyl-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/C21H24N2O4S2/c1-4-21(3)11-14-15(12-27-21)29-18(16(14)19(25)26-5-2)23-20(28)22-17(24)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H2,22,23,24,28)/t21-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
GYQKSCDSDWSHOB-OAQYLSRUSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
432.117749
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H24N2O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
432.55626
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC1(CC2=C(CO1)SC(=C2C(=O)OCC)NC(=S)NC(=O)C3=CC=CC=C3)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[C@@]1(CC2=C(CO1)SC(=C2C(=O)OCC)NC(=S)NC(=O)C3=CC=CC=C3)C
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
432.117749
29
1
1
0
0
0
0
0
1
11