[2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

C19H18ClNO4S — CID 7829243

IUPAC[2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCSc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C19H18ClNO4S/c1-26-14-8-6-13(7-9-14)17(22)10-11-19(24)25-12-18(23)21-16-5-3-2-4-15(16)20/h2-9H,10-12H2,1H3,(H,21,23)
InChIKeyXKWRBANBGVOAOF-UHFFFAOYSA-N
MW391.88 g/mol
LogP4.21
Rot. Bonds8

About [2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

[2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (PubChem CID 7829243) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
PubChem CID7829243
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCSc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C19H18ClNO4S/c1-26-14-8-6-13(7-9-14)17(22)10-11-19(24)25-12-18(23)21-16-5-3-2-4-15(16)20/h2-9H,10-12H2,1H3,(H,21,23)
InChIKeyXKWRBANBGVOAOF-UHFFFAOYSA-N
XLogP4.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829271
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829250
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829270
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7265443
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 16601384
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829287
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829227
[2-(2-chloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212798
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128165
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829152
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564457
methyl 2-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 2390831

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (CID 7829243) is [2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is CSc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The InChIKey is XKWRBANBGVOAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-26-14-8-6-13(7-9-14)17(22)10-11-19(24)25-12-18(23)21-16-5-3-2-4-15(16)20/h2-9H,10-12H2,1H3,(H,21,23).
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
[2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate has a molecular weight of 391.88 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7829243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).