1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C26H24N2O6S — CID 3588568

About 1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 3588568) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 3588568
• Molecular Formula: C26H24N2O6S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.14
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: COc1cc(C=C2C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)ccc1OCc1ccccc1
• InChI: InChI=1S/C26H24N2O6S/c1-17-21(25(29)28(26(30)22(17)14-27)20-10-11-35(31,32)16-20)12-19-8-9-23(24(13-19)33-2)34-15-18-6-4-3-5-7-18/h3-9,12-13,20H,10-11,15-16H2,1-2H3
• InChIKey: CHFYWGNQJMZITM-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 113.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 3588568) is 1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is COc1cc(C=C2C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)ccc1OCc1ccccc1.

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

The InChIKey is CHFYWGNQJMZITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-17-21(25(29)28(26(30)22(17)14-27)20-10-11-35(31,32)16-20)12-19-8-9-23(24(13-19)33-2)34-15-18-6-4-3-5-7-18/h3-9,12-13,20H,10-11,15-16H2,1-2H3.

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

1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 492.55 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 3588568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).