[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate

C18H19ClN2O4S — CID 55380339

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)NCc1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O4S/c1-12(22)21-16(13-4-6-14(19)7-5-13)9-18(24)25-11-17(23)20-10-15-3-2-8-26-15/h2-8,16H,9-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyJVQGJXYBCVVKTJ-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.83
Rot. Bonds8

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate (PubChem CID 55380339) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
PubChem CID55380339
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)NCc1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O4S/c1-12(22)21-16(13-4-6-14(19)7-5-13)9-18(24)25-11-17(23)20-10-15-3-2-8-26-15/h2-8,16H,9-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyJVQGJXYBCVVKTJ-UHFFFAOYSA-N
XLogP2.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 43030544
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46608740
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7899204
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
[2-(dimethylamino)-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46818754
(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide
CID 39964074
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55380350
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55541254
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570693
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55380231
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484501

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate (CID 55380339) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate is CC(=O)NC(CC(=O)OCC(=O)NCc1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate?
The InChIKey is JVQGJXYBCVVKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-12(22)21-16(13-4-6-14(19)7-5-13)9-18(24)25-11-17(23)20-10-15-3-2-8-26-15/h2-8,16H,9-11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate has a molecular weight of 394.88 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 55380339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).