4453352
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5.5443
5.1871
6.8335
7.1279
7.1279
2.866
2.866
3.732
3.732
4.5981
4.5981
5.5443
2
6.1279
8.6279
5.855
7.6279
9.1279
9.1279
10.1279
10.1279
5.4978
4.8299
2.3291
2.654
2.2554
3.3335
4.1306
4.1306
3.3335
1.69
1.4631
2.31
8.3179
7.4379
9.2356
8.5453
8.5453
9.2356
10.1279
10.1279
10.7479
10.1279
10.7479
10.1279
6.0447
5.8803
5.2914
4.4159
4.3685
-2.0359
1.2684
0.7303
-2.9632
-1.2312
-1.7312
-0.7312
-2.2312
-0.2312
-0.7312
-1.7312
-0.4264
-2.2312
-1.2312
-2.0972
0.5241
-2.0972
-2.9632
-1.2312
-1.2312
-2.9632
2.2189
2.9632
-1.4212
-0.1486
-0.8388
-2.7061
-2.7061
0.2438
0.2438
-1.6942
-2.5412
-2.7681
-2.6341
-0.6942
-0.6206
-1.0191
-3.1753
-3.5738
-3.5832
-1.8512
-1.2312
-0.6112
-2.9632
-2.3432
1.9269
2.7068
3.3773
3.4247
2.5492
8
8
3
8
8
8
1
1
6
10
10
12
11
14
13
11
12
14
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
425
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
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
00000371E07A3000400000000000000000000000000120000000300000000000000048018000001E04100000000D00A1D802028982C004088C0201D05800830080650819008811004CC808263AE0B49986118866D401E8E94798C8E08E80000000000000008000010000080000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 2-(2-ethylbutanoylamino)-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-ethyl-1-oxobutyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 2-(2-ethylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 2-(2-ethylbutanoylamino)-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-ethylbutanoylamino)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C18H27NO3S/c1-5-12(6-2)16(20)19-17-15(18(21)22-7-3)13-9-8-11(4)10-14(13)23-17/h11-12H,5-10H2,1-4H3,(H,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
MFBIHHKSODRBQO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
337.171165
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C18H27NO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
337.47688
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(CC)C(=O)NC1=C(C2=C(S1)CC(CC2)C)C(=O)OCC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(CC)C(=O)NC1=C(C2=C(S1)CC(CC2)C)C(=O)OCC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
83.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
337.171165
23
1
0
1
0
0
0
0
1
7