[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate

C26H25NO4S — CID 3638806

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
SMILESCc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(Sc3ccccc3)cc2)cc1
InChIInChI=1S/C26H25NO4S/c1-19-10-12-20(13-11-19)24(28)18-31-26(30)9-5-8-25(29)27-21-14-16-23(17-15-21)32-22-6-3-2-4-7-22/h2-4,6-7,10-17H,5,8-9,18H2,1H3,(H,27,29)
InChIKeyOGFVYPPYZJCTJC-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.68
Rot. Bonds10

About [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate

[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate (PubChem CID 3638806) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
PubChem CID3638806
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
SMILESCc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(Sc3ccccc3)cc2)cc1
InChIInChI=1S/C26H25NO4S/c1-19-10-12-20(13-11-19)24(28)18-31-26(30)9-5-8-25(29)27-21-14-16-23(17-15-21)32-22-6-3-2-4-7-22/h2-4,6-7,10-17H,5,8-9,18H2,1H3,(H,27,29)
InChIKeyOGFVYPPYZJCTJC-UHFFFAOYSA-N
XLogP5.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.68
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-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4138289
(2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3577313
[2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638810
[2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate
CID 5189095
[2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 5239702
(3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 5165023
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 3827304
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-fluorophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 5107360
2-amino-N-[4-(4-methylphenyl)sulfanylphenyl]acetamide
CID 70625884
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 3365886
4-(4-methylphenyl)-4-oxo-N-phenylbutanamide
CID 956933

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate (CID 3638806) is [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate is Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(Sc3ccccc3)cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate?
The InChIKey is OGFVYPPYZJCTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-19-10-12-20(13-11-19)24(28)18-31-26(30)9-5-8-25(29)27-21-14-16-23(17-15-21)32-22-6-3-2-4-7-22/h2-4,6-7,10-17H,5,8-9,18H2,1H3,(H,27,29).
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate?
[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate has a molecular weight of 447.56 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate is sourced from PubChem (CID 3638806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).