5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one

C20H18F3NO4S — CID 123673442

IUPAC5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one
SMILESCCS(O)(O)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(F)c(=O)n(C)c2)c1
InChIInChI=1S/C20H18F3NO4S/c1-3-29(26,27)14-5-7-18(28-19-6-4-13(21)9-16(19)22)15(10-14)12-8-17(23)20(25)24(2)11-12/h4-11,26-27H,3H2,1-2H3
InChIKeyLNGOBCSUDMJPFG-UHFFFAOYSA-N
MW425.43 g/mol
LogP5.39
Rot. Bonds5

About 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one

5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one (PubChem CID 123673442) has the molecular formula C20H18F3NO4S and a molecular weight of 425.43 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one
PubChem CID123673442
Molecular FormulaC20H18F3NO4S
Molecular Weight425.43 g/mol
Exact Mass425.09
IUPAC Name5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one
SMILESCCS(O)(O)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(F)c(=O)n(C)c2)c1
InChIInChI=1S/C20H18F3NO4S/c1-3-29(26,27)14-5-7-18(28-19-6-4-13(21)9-16(19)22)15(10-14)12-8-17(23)20(25)24(2)11-12/h4-11,26-27H,3H2,1-2H3
InChIKeyLNGOBCSUDMJPFG-UHFFFAOYSA-N
XLogP5.39
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one?
The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one (CID 123673442) is 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one is CCS(O)(O)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(F)c(=O)n(C)c2)c1.
What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one?
The InChIKey is LNGOBCSUDMJPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4S/c1-3-29(26,27)14-5-7-18(28-19-6-4-13(21)9-16(19)22)15(10-14)12-8-17(23)20(25)24(2)11-12/h4-11,26-27H,3H2,1-2H3.
What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one?
5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one has a molecular weight of 425.43 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one is sourced from PubChem (CID 123673442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).