ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate

C19H23NO3S — CID 92759942

IUPACethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCC[C@H](C)C(=O)Nc1sc(-c2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C19H23NO3S/c1-4-9-13(3)17(21)20-18-15(19(22)23-5-2)12-16(24-18)14-10-7-6-8-11-14/h6-8,10-13H,4-5,9H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyVCAWQQNZNJEPCK-ZDUSSCGKSA-N
MW345.46 g/mol
LogP4.97
Rot. Bonds7

About ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 92759942) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID92759942
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Nameethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCC[C@H](C)C(=O)Nc1sc(-c2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C19H23NO3S/c1-4-9-13(3)17(21)20-18-15(19(22)23-5-2)12-16(24-18)14-10-7-6-8-11-14/h6-8,10-13H,4-5,9H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyVCAWQQNZNJEPCK-ZDUSSCGKSA-N
XLogP4.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92760651
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8771924
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 92756718
ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8827916
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814107
[(2R)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097675
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate (CID 92759942) is ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate is CCC[C@H](C)C(=O)Nc1sc(-c2ccccc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is VCAWQQNZNJEPCK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-4-9-13(3)17(21)20-18-15(19(22)23-5-2)12-16(24-18)14-10-7-6-8-11-14/h6-8,10-13H,4-5,9H2,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 4.97, 7 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-phenylthiophene-3-carboxylate is sourced from PubChem (CID 92759942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).