4124002
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4.6783
8.2619
6.2619
10.7619
9.2619
6.2619
5.2996
2
2
2.866
2.866
3.732
3.732
4.6783
5.2619
4.9889
6.7619
7.7619
9.2619
9.7619
11.2619
12.2619
1.788
1.3894
1.3894
1.788
3.2646
2.4675
2.4675
3.2646
6.5719
8.3445
7.6542
9.8445
9.1542
10.6793
11.3695
12.2619
12.8819
12.2619
-0.4256
-1.3529
-1.3529
-2.2189
-3.0849
0.3792
3.0849
0.8792
-0.1208
1.3792
-0.6208
0.8792
-0.1208
1.1839
0.3792
2.1344
-0.4869
-0.4869
-1.3529
-2.2189
-3.0849
-3.0849
1.4618
0.7715
-0.0132
-0.7034
1.8541
1.8541
-1.0958
-1.0958
0.9161
-0.2748
0.1237
-1.1408
-0.7423
-3.297
-3.6955
-3.7049
-3.0849
-2.4649
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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
463
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
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
00000371E0733000600000000000000000000000000120000000300000000000000048018000001E04100000000C00A5D802828982C004089C0601D05800A3008061081900881000448808A022E09091860008609400E8C80F1080C00E80000000000000000000000000080000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 2-[2-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-oxo-ethyl]sulfanylacetate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]thio]acetic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxidanylidene-ethyl]sulfanylethanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[2-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-keto-ethyl]thio]acetic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C15H18N2O3S2/c1-2-20-14(19)9-21-8-13(18)17-15-11(7-16)10-5-3-4-6-12(10)22-15/h2-6,8-9H2,1H3,(H,17,18)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
KVEMPPDQOIFRIO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
338.075884
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C15H18N2O3S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
338.44502
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)CSCC(=O)NC1=C(C2=C(S1)CCCC2)C#N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)CSCC(=O)NC1=C(C2=C(S1)CCCC2)C#N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
133
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
338.075884
22
0
0
0
0
0
0
0
1
5