[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate

C17H16FNO3S — CID 7759398

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESCSc1cccc(NC(=O)COC(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNO3S/c1-23-15-4-2-3-14(10-15)19-16(20)11-22-17(21)9-12-5-7-13(18)8-6-12/h2-8,10H,9,11H2,1H3,(H,19,20)
InChIKeyXWOLZQDPJIOMMW-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.27
Rot. Bonds6

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate (PubChem CID 7759398) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
PubChem CID7759398
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESCSc1cccc(NC(=O)COC(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNO3S/c1-23-15-4-2-3-14(10-15)19-16(20)11-22-17(21)9-12-5-7-13(18)8-6-12/h2-8,10H,9,11H2,1H3,(H,19,20)
InChIKeyXWOLZQDPJIOMMW-UHFFFAOYSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate (CID 7759398) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate is CSc1cccc(NC(=O)COC(=O)Cc2ccc(F)cc2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The InChIKey is XWOLZQDPJIOMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-23-15-4-2-3-14(10-15)19-16(20)11-22-17(21)9-12-5-7-13(18)8-6-12/h2-8,10H,9,11H2,1H3,(H,19,20).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate has a molecular weight of 333.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 7759398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).