2936641
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6.4103
7.9939
3.732
6.0531
7.6995
7.9939
9.4939
3.732
4.5981
2.866
5.4641
5.4641
4.5981
6.4103
2
2.866
6.9939
6.721
8.4939
6.3638
9.9939
10.9939
5.696
11.4939
11.4939
12.4939
12.4939
12.9939
3.1951
4.9966
4.1996
2.866
4.1996
4.9966
1.69
1.4631
2.31
3.486
2.866
2.246
8.3039
6.9107
6.7464
9.8039
9.4113
10.1016
6.1574
5.2819
5.2345
11.1839
11.1839
12.8039
12.8039
13.6139
-1.6029
-2.5302
-1.2982
1.7014
1.1633
-0.7982
-1.6642
-0.2982
0.2018
0.2018
-0.2982
-1.2982
-1.7982
0.0066
-0.2982
1.2018
-0.7982
0.9571
-1.6642
2.6519
-2.5302
-2.5302
3.3962
-3.3962
-1.6642
-3.3962
-1.6642
-2.5302
-0.6082
0.6768
0.6768
-0.4182
-2.2731
-2.2731
0.2388
-0.6082
-0.8351
1.2018
1.8218
1.2018
-0.2612
2.3599
3.1398
-1.1272
-2.7422
-3.1408
3.8103
3.8577
2.9822
-3.9332
-1.1272
-3.9332
-1.1272
-2.5302
8
8
3
8
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8
8
8
8
8
8
1
1
8
11
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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
540
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B300060000000000000000000000000012000000034400000000000004801C000001E04100000000D14E1D806338982C004088C0220D24800830080650819088891084CC888263AE0B5998631886EC00368E96798FC6ECE80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 2-(benzylcarbamothioylamino)-5-isopropyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[[(phenylmethyl)amino]-sulfanylidenemethyl]amino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 2-(benzylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 2-[(phenylmethyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(benzylthiocarbamoylamino)-5-isopropyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C21H26N2O3S2/c1-4-25-20(24)18-15-10-16(13(2)3)26-12-17(15)28-19(18)23-21(27)22-11-14-8-6-5-7-9-14/h5-9,13,16H,4,10-12H2,1-3H3,(H2,22,23,27)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
JVQGRIZIAZTRPP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
418.138485
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H26N2O3S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
418.57274
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=C(SC2=C1CC(OC2)C(C)C)NC(=S)NCC3=CC=CC=C3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=C(SC2=C1CC(OC2)C(C)C)NC(=S)NCC3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
120
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
418.138485
28
1
0
1
0
0
0
0
1
7