[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate

C18H15FN2O3S — CID 8613242

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O3S/c19-14-7-5-13(6-8-14)11-18(23)24-12-17(22)21-15-3-1-2-4-16(15)25-10-9-20/h1-8H,10-12H2,(H,21,22)
InChIKeyJPTURSNBOYMXPL-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.17
Rot. Bonds7

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (PubChem CID 8613242) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
PubChem CID8613242
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O3S/c19-14-7-5-13(6-8-14)11-18(23)24-12-17(22)21-15-3-1-2-4-16(15)25-10-9-20/h1-8H,10-12H2,(H,21,22)
InChIKeyJPTURSNBOYMXPL-UHFFFAOYSA-N
XLogP3.17
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7704149
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724935
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(4-fluorophenyl)acetate
CID 7759345
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 4801728
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843288
4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 40674456
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485676
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306369
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8532178

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (CID 8613242) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is N#CCSc1ccccc1NC(=O)COC(=O)Cc1ccc(F)cc1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The InChIKey is JPTURSNBOYMXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c19-14-7-5-13(6-8-14)11-18(23)24-12-17(22)21-15-3-1-2-4-16(15)25-10-9-20/h1-8H,10-12H2,(H,21,22).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate has a molecular weight of 358.39 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 8613242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).