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

C21H27NO3S — CID 92760651

IUPACethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
SMILESCCC[C@H](C)C(=O)Nc1sc([C@@H](C)c2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C21H27NO3S/c1-5-10-14(3)19(23)22-20-17(21(24)25-6-2)13-18(26-20)15(4)16-11-8-7-9-12-16/h7-9,11-15H,5-6,10H2,1-4H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyGJGHKFYOWPQVSG-GJZGRUSLSA-N
MW373.52 g/mol
LogP5.45
Rot. Bonds8

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

ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate (PubChem CID 92760651) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
PubChem CID92760651
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Nameethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
SMILESCCC[C@H](C)C(=O)Nc1sc([C@@H](C)c2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C21H27NO3S/c1-5-10-14(3)19(23)22-20-17(21(24)25-6-2)13-18(26-20)15(4)16-11-8-7-9-12-16/h7-9,11-15H,5-6,10H2,1-4H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyGJGHKFYOWPQVSG-GJZGRUSLSA-N
XLogP5.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-propan-2-ylthiophene-3-carboxylate
CID 92756718
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-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92760384
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate (CID 92760651) is ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate is CCC[C@H](C)C(=O)Nc1sc([C@@H](C)c2ccccc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?
The InChIKey is GJGHKFYOWPQVSG-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-5-10-14(3)19(23)22-20-17(21(24)25-6-2)13-18(26-20)15(4)16-11-8-7-9-12-16/h7-9,11-15H,5-6,10H2,1-4H3,(H,22,23)/t14-,15-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate?
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate has a molecular weight of 373.52 g/mol, XLogP of 5.45, 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-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate is sourced from PubChem (CID 92760651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).