ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

C23H26N2O3S — CID 92767317

IUPACethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)CC)sc2c1CC[C@@](C#N)(c1ccccc1)C2
InChIInChI=1S/C23H26N2O3S/c1-4-15(3)20(26)25-21-19(22(27)28-5-2)17-11-12-23(14-24,13-18(17)29-21)16-9-7-6-8-10-16/h6-10,15H,4-5,11-13H2,1-3H3,(H,25,26)/t15-,23+/m0/s1
InChIKeyQRBSZOYLEAQETM-NPMXOYFQSA-N
MW410.54 g/mol
LogP4.86
Rot. Bonds6

About ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 92767317) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID92767317
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Nameethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)CC)sc2c1CC[C@@](C#N)(c1ccccc1)C2
InChIInChI=1S/C23H26N2O3S/c1-4-15(3)20(26)25-21-19(22(27)28-5-2)17-11-12-23(14-24,13-18(17)29-21)16-9-7-6-8-10-16/h6-10,15H,4-5,11-13H2,1-3H3,(H,25,26)/t15-,23+/m0/s1
InChIKeyQRBSZOYLEAQETM-NPMXOYFQSA-N
XLogP4.86
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (6R)-6-cyano-2-(2-methylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92762257
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-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92767643
ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92771070
ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92768232
ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756931
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898
ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6551699
[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium
CID 7859136
ethyl 2-(2-methylpropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095083
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 92767317) is ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)CC)sc2c1CC[C@@](C#N)(c1ccccc1)C2.
What is the InChIKey of ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is QRBSZOYLEAQETM-NPMXOYFQSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-4-15(3)20(26)25-21-19(22(27)28-5-2)17-11-12-23(14-24,13-18(17)29-21)16-9-7-6-8-10-16/h6-10,15H,4-5,11-13H2,1-3H3,(H,25,26)/t15-,23+/m0/s1.
What are the key properties of ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92767317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).