(2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate

C23H20ClNO4S — CID 2932063

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate
SMILESCc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1cccs1
InChIInChI=1S/C23H20ClNO4S/c1-15-17(24)9-5-10-18(15)25-19(13-20(26)16-7-3-2-4-8-16)23(28)29-14-21(27)22-11-6-12-30-22/h2-12,19,25H,13-14H2,1H3
InChIKeyKECUFURCSTZLKS-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.19
Rot. Bonds9

About (2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate

(2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate (PubChem CID 2932063) has the molecular formula C23H20ClNO4S and a molecular weight of 441.94 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate
PubChem CID2932063
Molecular FormulaC23H20ClNO4S
Molecular Weight441.94 g/mol
Exact Mass441.08
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate
SMILESCc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1cccs1
InChIInChI=1S/C23H20ClNO4S/c1-15-17(24)9-5-10-18(15)25-19(13-20(26)16-7-3-2-4-8-16)23(28)29-14-21(27)22-11-6-12-30-22/h2-12,19,25H,13-14H2,1H3
InChIKeyKECUFURCSTZLKS-UHFFFAOYSA-N
XLogP5.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate with MolForge

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Related Compounds

2-Oxo-2-(thiophen-2-yl)ethyl 2-[(4-fluorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2930750
2-Oxo-2-(2-thienyl)ethyl 2-[(2,3-dichlorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2931149
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-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-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7400029
[2-(5-Chloro-2-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790765
[2-[[2-(3-Chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46822307
2-Oxo-2-(thiophen-2-yl)ethyl 2-{[4-chloro-2-(phenylcarbonyl)phenyl]amino}-4-oxo-4-phenylbutanoate
CID 3671369
2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035141
2-thiophen-2-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035287

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate (CID 2932063) is (2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate is Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is KECUFURCSTZLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4S/c1-15-17(24)9-5-10-18(15)25-19(13-20(26)16-7-3-2-4-8-16)23(28)29-14-21(27)22-11-6-12-30-22/h2-12,19,25H,13-14H2,1H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate?
(2-oxo-2-thiophen-2-ylethyl) 2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 441.94 g/mol, XLogP of 5.19, 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-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 2932063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).