ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate

C25H27NO3S — CID 92770061

IUPACethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@@H](CC)c1ccccc1
InChIInChI=1S/C25H27NO3S/c1-4-20(19-14-10-7-11-15-19)23(27)26-24-21(25(28)29-5-2)16-22(30-24)17(3)18-12-8-6-9-13-18/h6-17,20H,4-5H2,1-3H3,(H,26,27)/t17-,20-/m0/s1
InChIKeyXQOCJNALTGVJCF-PXNSSMCTSA-N
MW421.56 g/mol
LogP6.21
Rot. Bonds8

About ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate

ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate (PubChem CID 92770061) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
PubChem CID92770061
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Nameethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@@H](CC)c1ccccc1
InChIInChI=1S/C25H27NO3S/c1-4-20(19-14-10-7-11-15-19)23(27)26-24-21(25(28)29-5-2)16-22(30-24)17(3)18-12-8-6-9-13-18/h6-17,20H,4-5H2,1-3H3,(H,26,27)/t17-,20-/m0/s1
InChIKeyXQOCJNALTGVJCF-PXNSSMCTSA-N
XLogP6.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(2R)-2-phenylbutanoyl]amino]-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92770064
ethyl 2-(2-ethylbutanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92760721
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92760651
ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92760384
ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92759883
ethyl 2-(butanoylamino)-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46086648
ethyl 2-[(2-fluorobenzoyl)amino]-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46086650
ethyl 2-[(2-ethoxybenzoyl)amino]-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92771089
ethyl 2-[(2-methoxybenzoyl)amino]-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46094953
ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 7027911
ethyl 5-[(1S)-1-phenylethyl]-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 92769085
ethyl 2-(3-cyclopentylpropanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92761246

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate (CID 92770061) is ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate is CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)[C@@H](CC)c1ccccc1.
What is the InChIKey of ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?
The InChIKey is XQOCJNALTGVJCF-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-4-20(19-14-10-7-11-15-19)23(27)26-24-21(25(28)29-5-2)16-22(30-24)17(3)18-12-8-6-9-13-18/h6-17,20H,4-5H2,1-3H3,(H,26,27)/t17-,20-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?
ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate is sourced from PubChem (CID 92770061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).