[(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate

C21H19NO3S — CID 51686573

IUPAC[(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate
SMILESCc1ccc(CNC(=O)[C@@H](OC(=O)c2cccs2)c2ccccc2)cc1
InChIInChI=1S/C21H19NO3S/c1-15-9-11-16(12-10-15)14-22-20(23)19(17-6-3-2-4-7-17)25-21(24)18-8-5-13-26-18/h2-13,19H,14H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyZAJMNAGACBAIPF-IBGZPJMESA-N
MW365.45 g/mol
LogP4.27
Rot. Bonds6

About [(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate

[(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate (PubChem CID 51686573) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is [(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate
PubChem CID51686573
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name[(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate
SMILESCc1ccc(CNC(=O)[C@@H](OC(=O)c2cccs2)c2ccccc2)cc1
InChIInChI=1S/C21H19NO3S/c1-15-9-11-16(12-10-15)14-22-20(23)19(17-6-3-2-4-7-17)25-21(24)18-8-5-13-26-18/h2-13,19H,14H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyZAJMNAGACBAIPF-IBGZPJMESA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 3227610
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1431759
[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 654711
[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 1470241
[(1R)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 1431793
(2R)-2-methoxy-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 6543594
[(1R)-2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 1470265
[(1S)-1-(2-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 1470267
[(1R)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] thiophene-2-carboxylate
CID 7404259
(2-oxo-1-phenylpropyl) thiophene-2-carboxylate
CID 134968020
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 7759957
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 46619463

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate?
The IUPAC name of [(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate (CID 51686573) is [(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate.
What is the SMILES notation for [(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate?
The canonical SMILES for [(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate is Cc1ccc(CNC(=O)[C@@H](OC(=O)c2cccs2)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate?
The InChIKey is ZAJMNAGACBAIPF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19NO3S/c1-15-9-11-16(12-10-15)14-22-20(23)19(17-6-3-2-4-7-17)25-21(24)18-8-5-13-26-18/h2-13,19H,14H2,1H3,(H,22,23)/t19-/m0/s1.
What are the key properties of [(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate?
[(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate is sourced from PubChem (CID 51686573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).