ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate

C20H25NO3S — CID 92760384

IUPACethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)C(C)(C)C
InChIInChI=1S/C20H25NO3S/c1-6-24-18(22)15-12-16(13(2)14-10-8-7-9-11-14)25-17(15)21-19(23)20(3,4)5/h7-13H,6H2,1-5H3,(H,21,23)/t13-/m0/s1
InChIKeyFSEKKFPRBYYWSU-ZDUSSCGKSA-N
MW359.49 g/mol
LogP5.06
Rot. Bonds5

About ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate

ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate (PubChem CID 92760384) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
PubChem CID92760384
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Nameethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)C(C)(C)C
InChIInChI=1S/C20H25NO3S/c1-6-24-18(22)15-12-16(13(2)14-10-8-7-9-11-14)25-17(15)21-19(23)20(3,4)5/h7-13H,6H2,1-5H3,(H,21,23)/t13-/m0/s1
InChIKeyFSEKKFPRBYYWSU-ZDUSSCGKSA-N
XLogP5.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-ethylbutanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92760721
ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92770061
ethyl 2-[[(2R)-2-phenylbutanoyl]amino]-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92770064
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92760651
ethyl 2-[(2-fluorobenzoyl)amino]-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46086650
ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 7027911
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 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-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate (CID 92760384) is ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate is CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?
The InChIKey is FSEKKFPRBYYWSU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-6-24-18(22)15-12-16(13(2)14-10-8-7-9-11-14)25-17(15)21-19(23)20(3,4)5/h7-13H,6H2,1-5H3,(H,21,23)/t13-/m0/s1.
What are the key properties of ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?
ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate has a molecular weight of 359.49 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate is sourced from PubChem (CID 92760384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).