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

C22H24N2O3S2 — CID 92767643

IUPACethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSC)sc2c1CC[C@](C#N)(c1ccccc1)C2
InChIInChI=1S/C22H24N2O3S2/c1-3-27-21(26)19-16-9-11-22(14-23,15-7-5-4-6-8-15)13-17(16)29-20(19)24-18(25)10-12-28-2/h4-8H,3,9-13H2,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeyUIOMPKOKLVZMKY-QFIPXVFZSA-N
MW428.58 g/mol
LogP4.57
Rot. Bonds7

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

ethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 92767643) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is ethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID92767643
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Nameethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSC)sc2c1CC[C@](C#N)(c1ccccc1)C2
InChIInChI=1S/C22H24N2O3S2/c1-3-27-21(26)19-16-9-11-22(14-23,15-7-5-4-6-8-15)13-17(16)29-20(19)24-18(25)10-12-28-2/h4-8H,3,9-13H2,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeyUIOMPKOKLVZMKY-QFIPXVFZSA-N
XLogP4.57
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-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-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92768232
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-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92760888
ethyl 2-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23945389
ethyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806136
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-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 92767643) is ethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSC)sc2c1CC[C@](C#N)(c1ccccc1)C2.
What is the InChIKey of ethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is UIOMPKOKLVZMKY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-3-27-21(26)19-16-9-11-22(14-23,15-7-5-4-6-8-15)13-17(16)29-20(19)24-18(25)10-12-28-2/h4-8H,3,9-13H2,1-2H3,(H,24,25)/t22-/m0/s1.
What are the key properties of ethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 428.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92767643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).