1114519
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255
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4.6783
6.2619
4.3211
5.9674
9.8497
7.7619
6.2619
7.7619
2
2.866
2
3.732
2.866
3.732
4.6783
5.2619
4.9889
6.7619
4.6318
8.2619
9.2619
9.8497
10.8007
10.8007
1.788
1.3894
3.2646
2.4675
1.3894
1.788
2.4675
3.2646
6.5719
8.0719
5.2211
4.8244
4.0424
9.6581
11.3023
11.3023
-1.2307
-2.158
2.0736
1.5355
-1.349
-3.0241
-0.426
-1.292
0.074
0.574
-0.926
0.074
-1.426
-0.926
0.3787
-0.426
1.3292
-1.292
3.0241
-2.158
-2.158
-2.9671
-2.658
-1.658
0.6566
-0.0337
1.049
1.049
-0.8183
-1.5086
-1.901
-1.901
0.1109
-0.7551
2.8315
3.6134
3.2167
-3.5567
-3.0225
-1.2936
8
8
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8
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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
516
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B380060000000000000000000000000012240000030000000000000004801E000001E04100000000C04A1D802338D82C004488C02A9D2D802830880652819088811C64CC88E263AE4B5BF8719A8EEC11378E9E798DFE28E80000000000000000000000000080000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl 2-(furan-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl 2-(furan-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl 2-(furan-2-ylcarbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(2-furoylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C16H16N2O4S2/c1-21-15(20)12-9-5-2-3-7-11(9)24-14(12)18-16(23)17-13(19)10-6-4-8-22-10/h4,6,8H,2-3,5,7H2,1H3,(H2,17,18,19,23)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
HVNKINZYSQSAHL-UHFFFAOYSA-N
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
364.055149
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C16H16N2O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
364.43924
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=CO3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=CO3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
141
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
364.055149
24
0
0
0
0
0
0
0
1
11