7683704
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8.286
6.2024
5.2024
12.7503
6.2024
3.7024
3.2024
2.2079
3.6092
2.866
2
4.7024
5.2024
10.0983
10.9643
9.2323
10.9643
9.2323
10.0983
8.286
7.7024
4.7024
11.8743
10.0822
6.7024
11.8823
10.9803
12.7541
2.8648
3.9736
4.1461
2.2079
1.5913
1.4103
1.7478
2.5016
3.3268
3.3924
9.6998
10.4968
5.5124
11.1764
11.5749
8.0934
12.4076
5.2394
4.3924
4.1655
9.5417
10.9779
13.3741
12.7565
12.1341
1.1226
-0.5482
-2.2802
2.8629
1.1838
-1.4142
-2.2802
-2.3848
-3.1938
-3.8629
-3.3629
-1.4142
-0.5482
-0.6822
-0.1822
-0.1822
0.8178
0.8178
1.3178
-0.4869
0.3178
0.3178
1.3247
2.3593
0.3178
2.3663
2.8871
3.8629
-1.7603
-3.6954
-2.8838
-1.7648
-2.32
-3.1713
-3.9293
-4.3645
-4.2778
-0.8773
-1.1571
-1.1571
-1.0851
-0.7648
-0.0745
-1.0762
1.0085
0.6278
0.8548
0.0078
2.6631
3.5071
3.8605
4.4829
3.8653
8
8
5
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1
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13
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
579
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07A38004000000000000000000000000001A2000000306000000000000048C1C000001E04100000000C3CE1D806320F82C004088C0221D218020308802428104888994E08C80E2632A4B51E87312024D611B8A98798C8F08EA000010000100000C000070000280000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(1R)-2-(cyclopentylamino)-1-methyl-2-oxo-ethyl] 7-methoxy-4,5-dihydrobenzo[g]benzothiophene-2-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R)-1-(cyclopentylamino)-1-oxidanylidene-propan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
7-methoxy-4,5-dihydrobenzo[g]benzothiophene-2-carboxylic acid [(1R)-2-(cyclopentylamino)-2-keto-1-methyl-ethyl] ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C22H25NO4S/c1-13(21(24)23-16-5-3-4-6-16)27-22(25)19-12-15-8-7-14-11-17(26-2)9-10-18(14)20(15)28-19/h9-13,16H,3-8H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
FDCHGIKUMYSYPJ-CYBMUJFWSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
399.150429
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C22H25NO4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
399.5032
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C(=O)NC1CCCC1)OC(=O)C2=CC3=C(S2)C4=C(CC3)C=C(C=C4)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@H](C(=O)NC1CCCC1)OC(=O)C2=CC3=C(S2)C4=C(CC3)C=C(C=C4)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
399.150429
28
1
1
0
0
0
0
0
1
2