[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate

C26H25NO4S — CID 4138289

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
SMILESCc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Sc3ccccc3)cc2)cc1C
InChIInChI=1S/C26H25NO4S/c1-18-8-9-20(16-19(18)2)24(28)17-31-26(30)15-14-25(29)27-21-10-12-23(13-11-21)32-22-6-4-3-5-7-22/h3-13,16H,14-15,17H2,1-2H3,(H,27,29)
InChIKeyCCBVJGNZZZDDNA-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.60
Rot. Bonds9

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate (PubChem CID 4138289) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
PubChem CID4138289
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
SMILESCc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Sc3ccccc3)cc2)cc1C
InChIInChI=1S/C26H25NO4S/c1-18-8-9-20(16-19(18)2)24(28)17-31-26(30)15-14-25(29)27-21-10-12-23(13-11-21)32-22-6-4-3-5-7-22/h3-13,16H,14-15,17H2,1-2H3,(H,27,29)
InChIKeyCCBVJGNZZZDDNA-UHFFFAOYSA-N
XLogP5.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4226196
[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638806
[2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 5239702
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
CID 2066871
[2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638810
2-(3,4-dimethylphenoxy)-N-(4-phenylsulfanylphenyl)acetamide
CID 1121779
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829227
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate
CID 7851395
[2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46611431
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 8018940
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate (CID 4138289) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate is Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Sc3ccccc3)cc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate?
The InChIKey is CCBVJGNZZZDDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-18-8-9-20(16-19(18)2)24(28)17-31-26(30)15-14-25(29)27-21-10-12-23(13-11-21)32-22-6-4-3-5-7-22/h3-13,16H,14-15,17H2,1-2H3,(H,27,29).
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate has a molecular weight of 447.56 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate is sourced from PubChem (CID 4138289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).