(2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate

C24H23NO4S — CID 2931822

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate
SMILESCc1ccc(C)c(NC(CC(=O)c2ccccc2)C(=O)OCC(=O)c2cccs2)c1
InChIInChI=1S/C24H23NO4S/c1-16-10-11-17(2)19(13-16)25-20(14-21(26)18-7-4-3-5-8-18)24(28)29-15-22(27)23-9-6-12-30-23/h3-13,20,25H,14-15H2,1-2H3
InChIKeyBTCDBQRBHUWBDQ-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.84
Rot. Bonds9

About (2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate

(2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate (PubChem CID 2931822) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate
PubChem CID2931822
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate
SMILESCc1ccc(C)c(NC(CC(=O)c2ccccc2)C(=O)OCC(=O)c2cccs2)c1
InChIInChI=1S/C24H23NO4S/c1-16-10-11-17(2)19(13-16)25-20(14-21(26)18-7-4-3-5-8-18)24(28)29-15-22(27)23-9-6-12-30-23/h3-13,20,25H,14-15H2,1-2H3
InChIKeyBTCDBQRBHUWBDQ-UHFFFAOYSA-N
XLogP4.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2340519
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2385732
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-chlorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2933627
[2-(2-Methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-(3-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2089610
[2-(2,4-Dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2430393
[2-(2,5-Dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2431169
2-Oxo-2-(2-thienyl)ethyl 2-[(3-chloro-2-methylphenyl)amino]-4-oxo-4-phenylbutanoate
CID 2932063
[2-(2,5-Dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate
CID 5235750
[2-(4-Methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2428733

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate (CID 2931822) is (2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate is Cc1ccc(C)c(NC(CC(=O)c2ccccc2)C(=O)OCC(=O)c2cccs2)c1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is BTCDBQRBHUWBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-16-10-11-17(2)19(13-16)25-20(14-21(26)18-7-4-3-5-8-18)24(28)29-15-22(27)23-9-6-12-30-23/h3-13,20,25H,14-15H2,1-2H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate?
(2-oxo-2-thiophen-2-ylethyl) 2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 421.52 g/mol, XLogP of 4.84, 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-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 2931822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).