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

C18H22FNO4S — CID 123761137

IUPAC5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one
SMILESCCS(O)(O)c1ccc(OCC2CC2)c(-c2cc(F)c(=O)n(C)c2)c1
InChIInChI=1S/C18H22FNO4S/c1-3-25(22,23)14-6-7-17(24-11-12-4-5-12)15(9-14)13-8-16(19)18(21)20(2)10-13/h6-10,12,22-23H,3-5,11H2,1-2H3
InChIKeyCOUIOSQRMYJULT-UHFFFAOYSA-N
MW367.44 g/mol
LogP4.11
Rot. Bonds6

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

5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one (PubChem CID 123761137) has the molecular formula C18H22FNO4S and a molecular weight of 367.44 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one
PubChem CID123761137
Molecular FormulaC18H22FNO4S
Molecular Weight367.44 g/mol
Exact Mass367.13
IUPAC Name5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one
SMILESCCS(O)(O)c1ccc(OCC2CC2)c(-c2cc(F)c(=O)n(C)c2)c1
InChIInChI=1S/C18H22FNO4S/c1-3-25(22,23)14-6-7-17(24-11-12-4-5-12)15(9-14)13-8-16(19)18(21)20(2)10-13/h6-10,12,22-23H,3-5,11H2,1-2H3
InChIKeyCOUIOSQRMYJULT-UHFFFAOYSA-N
XLogP4.11
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one?
The IUPAC name of 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one (CID 123761137) is 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one is CCS(O)(O)c1ccc(OCC2CC2)c(-c2cc(F)c(=O)n(C)c2)c1.
What is the InChIKey of 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one?
The InChIKey is COUIOSQRMYJULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4S/c1-3-25(22,23)14-6-7-17(24-11-12-4-5-12)15(9-14)13-8-16(19)18(21)20(2)10-13/h6-10,12,22-23H,3-5,11H2,1-2H3.
What are the key properties of 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one?
5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one has a molecular weight of 367.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-fluoro-1-methylpyridin-2-one is sourced from PubChem (CID 123761137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).