[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate

C22H25NO4S — CID 7265443

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2SC)cc1
InChIInChI=1S/C22H25NO4S/c1-3-6-16-9-11-17(12-10-16)19(24)13-14-22(26)27-15-21(25)23-18-7-4-5-8-20(18)28-2/h4-5,7-12H,3,6,13-15H2,1-2H3,(H,23,25)
InChIKeyCDXNJRAFELWPLY-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.51
Rot. Bonds10

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate (PubChem CID 7265443) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
PubChem CID7265443
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2SC)cc1
InChIInChI=1S/C22H25NO4S/c1-3-6-16-9-11-17(12-10-16)19(24)13-14-22(26)27-15-21(25)23-18-7-4-5-8-20(18)28-2/h4-5,7-12H,3,6,13-15H2,1-2H3,(H,23,25)
InChIKeyCDXNJRAFELWPLY-UHFFFAOYSA-N
XLogP4.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227188
[2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829243
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227164
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227096
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7618205
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227194
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827400
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306369
4-(4-chlorophenyl)-N-(2-methylsulfanylphenyl)-4-oxobutanamide
CID 38168905
methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 82116427
ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 24979171
methyl 2-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 2390831

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate (CID 7265443) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate is CCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2SC)cc1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate?
The InChIKey is CDXNJRAFELWPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-6-16-9-11-17(12-10-16)19(24)13-14-22(26)27-15-21(25)23-18-7-4-5-8-20(18)28-2/h4-5,7-12H,3,6,13-15H2,1-2H3,(H,23,25).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate has a molecular weight of 399.51 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate is sourced from PubChem (CID 7265443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).