(2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate

C22H18ClNO4S — CID 2933627

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(CC(Nc1ccccc1Cl)C(=O)OCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C22H18ClNO4S/c23-16-9-4-5-10-17(16)24-18(13-19(25)15-7-2-1-3-8-15)22(27)28-14-20(26)21-11-6-12-29-21/h1-12,18,24H,13-14H2
InChIKeyXUEJLVAMACFDKR-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.88
Rot. Bonds9

About (2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate

(2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate (PubChem CID 2933627) has the molecular formula C22H18ClNO4S and a molecular weight of 427.91 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate
PubChem CID2933627
Molecular FormulaC22H18ClNO4S
Molecular Weight427.91 g/mol
Exact Mass427.06
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(CC(Nc1ccccc1Cl)C(=O)OCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C22H18ClNO4S/c23-16-9-4-5-10-17(16)24-18(13-19(25)15-7-2-1-3-8-15)22(27)28-14-20(26)21-11-6-12-29-21/h1-12,18,24H,13-14H2
InChIKeyXUEJLVAMACFDKR-UHFFFAOYSA-N
XLogP4.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(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-(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-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2431164
[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
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790795
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790796

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate (CID 2933627) is (2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate is O=C(CC(Nc1ccccc1Cl)C(=O)OCC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is XUEJLVAMACFDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4S/c23-16-9-4-5-10-17(16)24-18(13-19(25)15-7-2-1-3-8-15)22(27)28-14-20(26)21-11-6-12-29-21/h1-12,18,24H,13-14H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate?
(2-oxo-2-thiophen-2-ylethyl) 2-(2-chloroanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 427.91 g/mol, XLogP of 4.88, 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-chloroanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 2933627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).