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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
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
9.0719
10.4519
10.4519
12.0719
12.0719
12.8819
-0.7555
-1.6828
-0.4507
2.5488
2.0107
-2.5488
0.0493
-0.8168
0.5493
1.0493
0.5493
-0.4507
-0.9507
0.5493
1.4153
0.854
0.0493
1.8045
-0.8168
-1.6828
-1.6828
-2.5488
-0.8168
-2.5488
-0.8168
-1.6828
1.5242
1.5242
-1.4257
-1.4257
1.1693
0.5493
1.7253
1.9522
1.1053
-0.0707
0.5862
-0.2798
-3.0858
-0.2798
-3.0858
-0.2798
-1.6828
8
8
8
8
8
8
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8
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8
1
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26
-1
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
572
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
2
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
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-carboxylate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
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
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-carboxylate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C18H18N2O4S2/c1-18(2)8-11-12(9-24-18)26-15(13(11)16(22)23)20-17(25)19-14(21)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,22,23)(H2,19,20,21,25)/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
ATSWBWHRHAQVFM-UHFFFAOYSA-M
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
389.062974
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C18H17N2O4S2-
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
389.46858
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(CC2=C(CO1)SC(=C2C(=O)[O-])NC(=S)NC(=O)C3=CC=CC=C3)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(CC2=C(CO1)SC(=C2C(=O)[O-])NC(=S)NC(=O)C3=CC=CC=C3)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
151
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
389.062974
26
0
0
0
0
0
0
0
1
11