5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one

C21H23NO5S — CID 118021376

IUPAC5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one
SMILESCCS(=O)(=O)c1ccc(OCC#CC2CC2)c(-c2cc(OC)c(=O)n(C)c2)c1
InChIInChI=1S/C21H23NO5S/c1-4-28(24,25)17-9-10-19(27-11-5-6-15-7-8-15)18(13-17)16-12-20(26-3)21(23)22(2)14-16/h9-10,12-15H,4,7-8,11H2,1-3H3
InChIKeyGEPYLEPUUHSFLK-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.65
Rot. Bonds6

About 5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one

5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one (PubChem CID 118021376) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one
PubChem CID118021376
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one
SMILESCCS(=O)(=O)c1ccc(OCC#CC2CC2)c(-c2cc(OC)c(=O)n(C)c2)c1
InChIInChI=1S/C21H23NO5S/c1-4-28(24,25)17-9-10-19(27-11-5-6-15-7-8-15)18(13-17)16-12-20(26-3)21(23)22(2)14-16/h9-10,12-15H,4,7-8,11H2,1-3H3
InChIKeyGEPYLEPUUHSFLK-UHFFFAOYSA-N
XLogP2.65
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one?
The IUPAC name of 5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one (CID 118021376) is 5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one is CCS(=O)(=O)c1ccc(OCC#CC2CC2)c(-c2cc(OC)c(=O)n(C)c2)c1.
What is the InChIKey of 5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one?
The InChIKey is GEPYLEPUUHSFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-4-28(24,25)17-9-10-19(27-11-5-6-15-7-8-15)18(13-17)16-12-20(26-3)21(23)22(2)14-16/h9-10,12-15H,4,7-8,11H2,1-3H3.
What are the key properties of 5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one?
5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one has a molecular weight of 401.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-cyclopropylprop-2-ynoxy)-5-ethylsulfonylphenyl]-3-methoxy-1-methylpyridin-2-one is sourced from PubChem (CID 118021376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).