ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

C26H30N2O3S — CID 92768232

IUPACethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCC2CCCC2)sc2c1CC[C@](C#N)(c1ccccc1)C2
InChIInChI=1S/C26H30N2O3S/c1-2-31-25(30)23-20-14-15-26(17-27,19-10-4-3-5-11-19)16-21(20)32-24(23)28-22(29)13-12-18-8-6-7-9-18/h3-5,10-11,18H,2,6-9,12-16H2,1H3,(H,28,29)/t26-/m0/s1
InChIKeyKIXMKFGLJSENKP-SANMLTNESA-N
MW450.60 g/mol
LogP5.78
Rot. Bonds7

About ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 92768232) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID92768232
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Nameethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCC2CCCC2)sc2c1CC[C@](C#N)(c1ccccc1)C2
InChIInChI=1S/C26H30N2O3S/c1-2-31-25(30)23-20-14-15-26(17-27,19-10-4-3-5-11-19)16-21(20)32-24(23)28-22(29)13-12-18-8-6-7-9-18/h3-5,10-11,18H,2,6-9,12-16H2,1H3,(H,28,29)/t26-/m0/s1
InChIKeyKIXMKFGLJSENKP-SANMLTNESA-N
XLogP5.78
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92767643
ethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92767823
ethyl (6R)-6-cyano-2-(2-methylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92762257
ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92771070
ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92767317
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92762026
ethyl 2-[(2-cyclopentylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 46094929
ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92760888
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
5-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid
CID 17377993
5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 40573906

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 92768232) is ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCC2CCCC2)sc2c1CC[C@](C#N)(c1ccccc1)C2.
What is the InChIKey of ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is KIXMKFGLJSENKP-SANMLTNESA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-2-31-25(30)23-20-14-15-26(17-27,19-10-4-3-5-11-19)16-21(20)32-24(23)28-22(29)13-12-18-8-6-7-9-18/h3-5,10-11,18H,2,6-9,12-16H2,1H3,(H,28,29)/t26-/m0/s1.
What are the key properties of ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92768232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).