5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one

C18H19NO4S — CID 118022597

IUPAC5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one
SMILESCC#CCOc1cc(-c2cc(C)c(=O)n(C)c2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C18H19NO4S/c1-5-6-7-23-16-9-14(10-17(11-16)24(4,21)22)15-8-13(2)18(20)19(3)12-15/h8-12H,7H2,1-4H3
InChIKeySDCQIFQDDJKRKX-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.17
Rot. Bonds4

About 5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one

5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one (PubChem CID 118022597) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one
PubChem CID118022597
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one
SMILESCC#CCOc1cc(-c2cc(C)c(=O)n(C)c2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C18H19NO4S/c1-5-6-7-23-16-9-14(10-17(11-16)24(4,21)22)15-8-13(2)18(20)19(3)12-15/h8-12H,7H2,1-4H3
InChIKeySDCQIFQDDJKRKX-UHFFFAOYSA-N
XLogP2.17
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-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

Related Compounds

1,3-dimethyl-5-[3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-one
CID 118021347
1,3-dimethyl-5-[3-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]pyridin-2-one
CID 118021945
5-[3-(hydroxy-methoxy-methyl-λ4-sulfanyl)-5-phenylmethoxyphenyl]-1,3-dimethylpyridin-2-one
CID 123723955
1,3-dimethyl-5-(3-methylsulfanyl-5-phenylmethoxyphenyl)pyridin-2-one
CID 146534965
4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane
CID 145148169
1,3-dimethyl-5-[2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]pyridin-2-one
CID 167428794
5-(2-cyclopentyloxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one
CID 118022252
5-[4-[1-(dimethylamino)ethyl]phenyl]-1,3-dimethylpyridin-2-one
CID 134258559
5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one
CID 134247830
5-[4-tert-butyl-3-(hydroxymethyl)-5-methylphenyl]-1,3-dimethylpyridin-2-one
CID 167569314
3-amino-1-methyl-5-(3-methylsulfonylphenyl)pyridin-2-one
CID 118022097
1,3-dimethyl-5-(1-methylimidazol-2-yl)pyridin-2-one
CID 134306065

Frequently Asked Questions

What is the IUPAC name of 5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one (CID 118022597) is 5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one is CC#CCOc1cc(-c2cc(C)c(=O)n(C)c2)cc(S(C)(=O)=O)c1.
What is the InChIKey of 5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one?
The InChIKey is SDCQIFQDDJKRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-5-6-7-23-16-9-14(10-17(11-16)24(4,21)22)15-8-13(2)18(20)19(3)12-15/h8-12H,7H2,1-4H3.
What are the key properties of 5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one?
5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one has a molecular weight of 345.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 118022597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).