[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C19H18FNO4S — CID 2368139

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCSc1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO4S/c1-26-17-5-3-2-4-15(17)21-18(23)12-25-19(24)11-10-16(22)13-6-8-14(20)9-7-13/h2-9H,10-12H2,1H3,(H,21,23)
InChIKeyBRJGPBATWLHRHB-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.69
Rot. Bonds8

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 2368139) has the molecular formula C19H18FNO4S and a molecular weight of 375.42 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID2368139
Molecular FormulaC19H18FNO4S
Molecular Weight375.42 g/mol
Exact Mass375.09
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCSc1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO4S/c1-26-17-5-3-2-4-15(17)21-18(23)12-25-19(24)11-10-16(22)13-6-8-14(20)9-7-13/h2-9H,10-12H2,1H3,(H,21,23)
InChIKeyBRJGPBATWLHRHB-UHFFFAOYSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2359389
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate
CID 2389587
[2-(2,4-Difluoroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2432465
[2-[4-[Ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2434380
[2-(4-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3949499
[2-(3-Fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799486
[2-(2-Methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-[2-(Cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 9440091
[2-(4-Fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2352657
[2-(3-Acetylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2361902
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2371374
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2392760

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 2368139) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is CSc1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is BRJGPBATWLHRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4S/c1-26-17-5-3-2-4-15(17)21-18(23)12-25-19(24)11-10-16(22)13-6-8-14(20)9-7-13/h2-9H,10-12H2,1H3,(H,21,23).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 375.42 g/mol, XLogP of 3.69, 8 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-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 2368139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).