(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C22H24N2O6S — CID 6579509

About (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 6579509) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 6579509
• Molecular Formula: C22H24N2O6S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.14
• IUPAC Name: (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCOc1ccc(/C=C2\C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1OCC
• InChI: InChI=1S/C22H24N2O6S/c1-4-29-19-7-6-15(11-20(19)30-5-2)10-17-14(3)18(12-23)22(26)24(21(17)25)16-8-9-31(27,28)13-16/h6-7,10-11,16H,4-5,8-9,13H2,1-3H3/b17-10-/t16-/m0/s1
• InChIKey: BQFJKAAJTOIGDY-IUPCOXQMSA-N
• XLogP: 2.26
• TPSA: 113.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	2.26
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 (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 6579509) is (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCOc1ccc(/C=C2\C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1OCC.

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

The InChIKey is BQFJKAAJTOIGDY-IUPCOXQMSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-4-29-19-7-6-15(11-20(19)30-5-2)10-17-14(3)18(12-23)22(26)24(21(17)25)16-8-9-31(27,28)13-16/h6-7,10-11,16H,4-5,8-9,13H2,1-3H3/b17-10-/t16-/m0/s1.

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

(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 444.51 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 6579509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).