5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C20H21N3O6S — CID 136792462

About 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 136792462) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 136792462
• Molecular Formula: C20H21N3O6S
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.12
• IUPAC Name: 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: COc1cc(/N=C/c2c(C)c(C#N)c(=O)n([C@@H]3CCS(=O)(=O)C3)c2O)cc(OC)c1
• InChI: InChI=1S/C20H21N3O6S/c1-12-17(9-21)19(24)23(14-4-5-30(26,27)11-14)20(25)18(12)10-22-13-6-15(28-2)8-16(7-13)29-3/h6-8,10,14,25H,4-5,11H2,1-3H3/b22-10+/t14-/m1/s1
• InChIKey: BVOHNHWCERWGIF-GGPGUOJZSA-N
• XLogP: 1.86
• TPSA: 130.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 136792462) is 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is COc1cc(/N=C/c2c(C)c(C#N)c(=O)n([C@@H]3CCS(=O)(=O)C3)c2O)cc(OC)c1.

What is the InChIKey of 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is BVOHNHWCERWGIF-GGPGUOJZSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-12-17(9-21)19(24)23(14-4-5-30(26,27)11-14)20(25)18(12)10-22-13-6-15(28-2)8-16(7-13)29-3/h6-8,10,14,25H,4-5,11H2,1-3H3/b22-10+/t14-/m1/s1.

What are the key properties of 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 431.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 136792462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).