(2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate

C22H17Cl2NO4S — CID 2931149

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(CC(Nc1cccc(Cl)c1Cl)C(=O)OCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C22H17Cl2NO4S/c23-15-8-4-9-16(21(15)24)25-17(12-18(26)14-6-2-1-3-7-14)22(28)29-13-19(27)20-10-5-11-30-20/h1-11,17,25H,12-13H2
InChIKeyKRVDTCZUGXBHLF-UHFFFAOYSA-N
MW462.35 g/mol
LogP5.53
Rot. Bonds9

About (2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate

(2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate (PubChem CID 2931149) has the molecular formula C22H17Cl2NO4S and a molecular weight of 462.35 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate
PubChem CID2931149
Molecular FormulaC22H17Cl2NO4S
Molecular Weight462.35 g/mol
Exact Mass461.03
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(CC(Nc1cccc(Cl)c1Cl)C(=O)OCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C22H17Cl2NO4S/c23-15-8-4-9-16(21(15)24)25-17(12-18(26)14-6-2-1-3-7-14)22(28)29-13-19(27)20-10-5-11-30-20/h1-11,17,25H,12-13H2
InChIKeyKRVDTCZUGXBHLF-UHFFFAOYSA-N
XLogP5.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate with MolForge

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2358443
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(4-fluorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2930750
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(2,5-dimethylphenyl)amino]-4-oxo-4-phenylbutanoate
CID 2931822
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(2-chlorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2933627
2-Oxo-2-(2-thienyl)ethyl 2-[(3-chloro-2-methylphenyl)amino]-4-oxo-4-phenylbutanoate
CID 2932063
(2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 2178737
(2-oxo-2-thiophen-2-ylethyl) (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 2178738
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate
CID 2179335
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate
CID 2179336
2-(4-Fluorophenyl)-2-oxoethyl 2-[(2,3-dichlorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2931741
2-Oxo-2-(thiophen-2-yl)ethyl 2-{[4-chloro-2-(phenylcarbonyl)phenyl]amino}-4-oxo-4-phenylbutanoate
CID 3671369
[(2R)-2-[(2R)-2-anilino-2-phenylacetyl]oxy-3-ethylpentyl]-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]azanium;ethane
CID 144300190

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate (CID 2931149) is (2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate is O=C(CC(Nc1cccc(Cl)c1Cl)C(=O)OCC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is KRVDTCZUGXBHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO4S/c23-15-8-4-9-16(21(15)24)25-17(12-18(26)14-6-2-1-3-7-14)22(28)29-13-19(27)20-10-5-11-30-20/h1-11,17,25H,12-13H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate?
(2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 462.35 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 2931149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).