5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate

C19H25NO4S — CID 144832809

IUPAC5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate
SMILESCCS(=O)c1ccc(OCC2CC2)c(-c2cc(C)c(=O)n(C)c2)c1.O
InChIInChI=1S/C19H23NO3S.H2O/c1-4-24(22)16-7-8-18(23-12-14-5-6-14)17(10-16)15-9-13(2)19(21)20(3)11-15;/h7-11,14H,4-6,12H2,1-3H3;1H2
InChIKeyAHPIEUNHPTYWHJ-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.45
Rot. Bonds6

About 5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate

5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate (PubChem CID 144832809) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate.

Molecular Properties

Compound Name5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate
PubChem CID144832809
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate
SMILESCCS(=O)c1ccc(OCC2CC2)c(-c2cc(C)c(=O)n(C)c2)c1.O
InChIInChI=1S/C19H23NO3S.H2O/c1-4-24(22)16-7-8-18(23-12-14-5-6-14)17(10-16)15-9-13(2)19(21)20(3)11-15;/h7-11,14H,4-6,12H2,1-3H3;1H2
InChIKeyAHPIEUNHPTYWHJ-UHFFFAOYSA-N
XLogP2.45
TPSA79.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(cyclopropylmethoxy)-5-methylsulfinylphenyl]-1,4-dimethylpyridin-2-one
CID 134311111
1,3-dimethyl-5-[5-[(R)-methylsulfinyl]-2-(3,3,3-trifluoropropoxy)phenyl]pyridin-2-one
CID 134311126
1-cyclobutyl-5-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-3-methylpyridin-2-one
CID 123370853
5-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-3-(dimethylamino)-1-methylpyridin-2-one
CID 134311541
5-[2-(cyclopropylmethoxy)-5-[ethyl(hydroxy)silyl]phenyl]-1-methyl-3-(2,2,2-trifluoroethoxy)pyridin-2-one
CID 137330999
5-[5-amino-2-(cyclopropylmethoxy)-4-methylphenyl]-1-methylpyridin-2-one
CID 90027888
5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one
CID 118022228
4-(cyclopropylmethoxy)-5-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)-1-(methylsulfonylmethyl)pyridin-2-one
CID 118028205
N-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-(oxolan-3-yloxy)phenyl]methanesulfinamide;hydrate
CID 160815284
4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
CID 134311365
3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal
CID 126587682
5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,4-dimethylpyridin-2-one
CID 123784594

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate?
The IUPAC name of 5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate (CID 144832809) is 5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate.
What is the SMILES notation for 5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate?
The canonical SMILES for 5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate is CCS(=O)c1ccc(OCC2CC2)c(-c2cc(C)c(=O)n(C)c2)c1.O.
What is the InChIKey of 5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate?
The InChIKey is AHPIEUNHPTYWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S.H2O/c1-4-24(22)16-7-8-18(23-12-14-5-6-14)17(10-16)15-9-13(2)19(21)20(3)11-15;/h7-11,14H,4-6,12H2,1-3H3;1H2.
What are the key properties of 5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate?
5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate has a molecular weight of 363.48 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethoxy)-5-ethylsulfinylphenyl]-1,3-dimethylpyridin-2-one;hydrate is sourced from PubChem (CID 144832809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).