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

C19H23F2NO5S — CID 123798333

IUPAC5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one
SMILESCCS(O)(O)c1ccc(OCC2CC2)c(-c2cc(OC(F)F)c(=O)n(C)c2)c1
InChIInChI=1S/C19H23F2NO5S/c1-3-28(24,25)14-6-7-16(26-11-12-4-5-12)15(9-14)13-8-17(27-19(20)21)18(23)22(2)10-13/h6-10,12,19,24-25H,3-5,11H2,1-2H3
InChIKeyAICGJLYCCCGUHO-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.57
Rot. Bonds8

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

5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one (PubChem CID 123798333) has the molecular formula C19H23F2NO5S and a molecular weight of 415.46 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one
PubChem CID123798333
Molecular FormulaC19H23F2NO5S
Molecular Weight415.46 g/mol
Exact Mass415.13
IUPAC Name5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one
SMILESCCS(O)(O)c1ccc(OCC2CC2)c(-c2cc(OC(F)F)c(=O)n(C)c2)c1
InChIInChI=1S/C19H23F2NO5S/c1-3-28(24,25)14-6-7-16(26-11-12-4-5-12)15(9-14)13-8-17(27-19(20)21)18(23)22(2)10-13/h6-10,12,19,24-25H,3-5,11H2,1-2H3
InChIKeyAICGJLYCCCGUHO-UHFFFAOYSA-N
XLogP4.57
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one?
The IUPAC name of 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one (CID 123798333) is 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one is CCS(O)(O)c1ccc(OCC2CC2)c(-c2cc(OC(F)F)c(=O)n(C)c2)c1.
What is the InChIKey of 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one?
The InChIKey is AICGJLYCCCGUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO5S/c1-3-28(24,25)14-6-7-16(26-11-12-4-5-12)15(9-14)13-8-17(27-19(20)21)18(23)22(2)10-13/h6-10,12,19,24-25H,3-5,11H2,1-2H3.
What are the key properties of 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one?
5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one has a molecular weight of 415.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(difluoromethoxy)-1-methylpyridin-2-one is sourced from PubChem (CID 123798333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).