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

C21H18ClNO3S — CID 2386119

IUPACethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](Cl)c1ccccc1
InChIInChI=1S/C21H18ClNO3S/c1-2-26-21(25)16-13-17(14-9-5-3-6-10-14)27-20(16)23-19(24)18(22)15-11-7-4-8-12-15/h3-13,18H,2H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyGOZQEZMKZJTBPE-SFHVURJKSA-N
MW399.90 g/mol
LogP5.51
Rot. Bonds6

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

ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 2386119) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID2386119
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Nameethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](Cl)c1ccccc1
InChIInChI=1S/C21H18ClNO3S/c1-2-26-21(25)16-13-17(14-9-5-3-6-10-14)27-20(16)23-19(24)18(22)15-11-7-4-8-12-15/h3-13,18H,2H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyGOZQEZMKZJTBPE-SFHVURJKSA-N
XLogP5.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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-phenylthiophene-3-carboxylate
CID 92759942
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-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 25407354
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[(4,5-dimethylthiophene-3-carbonyl)amino]-5-phenylthiophene-3-carboxylate
CID 84560163
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1189333
ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8827916
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814107

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate (CID 2386119) is ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](Cl)c1ccccc1.
What is the InChIKey of ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is GOZQEZMKZJTBPE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c1-2-26-21(25)16-13-17(14-9-5-3-6-10-14)27-20(16)23-19(24)18(22)15-11-7-4-8-12-15/h3-13,18H,2H2,1H3,(H,23,24)/t18-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 399.90 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2386119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).