1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one

C20H23NO5S — CID 155339260

About 1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one

1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one (PubChem CID 155339260) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one.

Molecular Properties

• Compound Name: 1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one
• PubChem CID: 155339260
• Molecular Formula: C20H23NO5S
• Molecular Weight: 389.47 g/mol
• Exact Mass: 389.13
• IUPAC Name: 1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one
• SMILES: COc1ccc(C=Cn2c(C)cc(=O)cc2C)cc1OC1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H23NO5S/c1-14-10-17(22)11-15(2)21(14)8-6-16-4-5-19(25-3)20(12-16)26-18-7-9-27(23,24)13-18/h4-6,8,10-12,18H,7,9,13H2,1-3H3
• InChIKey: FOFKSLFAOPJUGC-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 74.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.47
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one?

The IUPAC name of 1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one (CID 155339260) is 1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one.

What is the SMILES notation for 1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one?

The canonical SMILES for 1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one is COc1ccc(C=Cn2c(C)cc(=O)cc2C)cc1OC1CCS(=O)(=O)C1.

What is the InChIKey of 1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one?

The InChIKey is FOFKSLFAOPJUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-14-10-17(22)11-15(2)21(14)8-6-16-4-5-19(25-3)20(12-16)26-18-7-9-27(23,24)13-18/h4-6,8,10-12,18H,7,9,13H2,1-3H3.

What are the key properties of 1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one?

1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one has a molecular weight of 389.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one is sourced from PubChem (CID 155339260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).