(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C19H18N2O5S — CID 98155851

About (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 98155851) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 98155851
• Molecular Formula: C19H18N2O5S
• Molecular Weight: 386.43 g/mol
• Exact Mass: 386.09
• IUPAC Name: (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C2/C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1
• InChI: InChI=1S/C19H18N2O5S/c1-12-16(9-13-3-5-15(26-2)6-4-13)18(22)21(19(23)17(12)10-20)14-7-8-27(24,25)11-14/h3-6,9,14H,7-8,11H2,1-2H3/b16-9+/t14-/m1/s1
• InChIKey: VNDFNMZVHFKIJC-BRYYZUPOSA-N
• XLogP: 1.47
• TPSA: 104.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.43
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 98155851) is (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is COc1ccc(/C=C2/C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1.

What is the InChIKey of (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is VNDFNMZVHFKIJC-BRYYZUPOSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-12-16(9-13-3-5-15(26-2)6-4-13)18(22)21(19(23)17(12)10-20)14-7-8-27(24,25)11-14/h3-6,9,14H,7-8,11H2,1-2H3/b16-9+/t14-/m1/s1.

What are the key properties of (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 386.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 98155851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).