4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

C26H25ClN2O6S — CID 22786414

IUPAC4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCOc1cc(OC)c(NC(=O)C(Sc2ccc(NC(=O)CCC(=O)O)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C26H25ClN2O6S/c1-34-21-15-22(35-2)20(14-19(21)27)29-26(33)25(16-6-4-3-5-7-16)36-18-10-8-17(9-11-18)28-23(30)12-13-24(31)32/h3-11,14-15,25H,12-13H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)
InChIKeyWCSVAIGNPQEUMU-UHFFFAOYSA-N
MW529.01 g/mol
LogP5.63
Rot. Bonds11

About 4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 22786414) has the molecular formula C26H25ClN2O6S and a molecular weight of 529.01 g/mol. Its IUPAC name is 4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID22786414
Molecular FormulaC26H25ClN2O6S
Molecular Weight529.01 g/mol
Exact Mass528.11
IUPAC Name4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCOc1cc(OC)c(NC(=O)C(Sc2ccc(NC(=O)CCC(=O)O)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C26H25ClN2O6S/c1-34-21-15-22(35-2)20(14-19(21)27)29-26(33)25(16-6-4-3-5-7-16)36-18-10-8-17(9-11-18)28-23(30)12-13-24(31)32/h3-11,14-15,25H,12-13H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)
InChIKeyWCSVAIGNPQEUMU-UHFFFAOYSA-N
XLogP5.63
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786274
6-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785784
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 21168334
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098239
4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786389
8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786624
N-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 22780109
N-[4-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 23095951
N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 21168503
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 23100140
4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786408
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 23100911

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (CID 22786414) is 4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is COc1cc(OC)c(NC(=O)C(Sc2ccc(NC(=O)CCC(=O)O)cc2)c2ccccc2)cc1Cl.
What is the InChIKey of 4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is WCSVAIGNPQEUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O6S/c1-34-21-15-22(35-2)20(14-19(21)27)29-26(33)25(16-6-4-3-5-7-16)36-18-10-8-17(9-11-18)28-23(30)12-13-24(31)32/h3-11,14-15,25H,12-13H2,1-2H3,(H,28,30)(H,29,33)(H,31,32).
What are the key properties of 4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 529.01 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 22786414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).