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5.5443
5.1871
6.8335
9.1279
7.1279
7.1279
2.866
2.866
3.732
3.732
4.5981
4.5981
2
5.5443
6.1279
5.855
7.6279
8.6279
5.4978
10.1279
10.6279
10.1279
10.6279
11.6279
10.6279
11.6279
12.1279
2.866
2.654
2.2554
3.3335
4.1306
4.1306
3.3335
1.69
1.4631
2.31
7.4379
9.2105
8.5202
6.0871
5.6904
4.9084
9.653
9.653
10.3179
11.9379
10.091
10.9379
11.1648
12.7479
11.9379
-0.3647
2.9396
2.4015
-1.292
-1.292
0.44
-0.06
0.94
-0.56
1.44
0.94
-0.06
-0.56
1.2448
0.44
2.1953
-0.426
-0.426
3.8901
-1.292
-2.158
-3.0241
-0.426
-2.158
-3.8901
-0.426
-1.292
-0.68
1.5226
0.8324
-1.0349
-1.0349
1.915
1.915
-0.023
-0.87
-1.0969
0.977
-0.2139
0.1846
3.6975
4.4794
4.0827
-2.6256
-3.4226
0.1109
-2.695
-4.2001
-4.427
-3.5801
-1.292
0.1109
8
8
3
8
8
8
8
8
8
8
8
8
1
1
7
11
11
14
20
20
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26
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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
528
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
1
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
00000371E07A380040000000000000000000000000012000000030600000000000004801C000001E04100000000D04A1D802328F82C004088C0221D25802830880652819088811464CC80E263AE4B59F8739A8E6D411F8E94798C8E08E80000000000800008000010000180000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl 2-[[2-(2-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[2-(2-ethylphenoxy)-1-oxoethyl]amino]-6-methyl-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-[[2-(2-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl 2-[2-(2-ethylphenoxy)ethanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[2-(2-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C21H25NO4S/c1-4-14-7-5-6-8-16(14)26-12-18(23)22-20-19(21(24)25-3)15-10-9-13(2)11-17(15)27-20/h5-8,13H,4,9-12H2,1-3H3,(H,22,23)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
SXRDEHWOKUFYLL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
387.150429
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H25NO4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
387.4925
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC1=CC=CC=C1OCC(=O)NC2=C(C3=C(S2)CC(CC3)C)C(=O)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC1=CC=CC=C1OCC(=O)NC2=C(C3=C(S2)CC(CC3)C)C(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
92.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
387.150429
27
1
0
1
0
0
0
0
1
7