(5Z)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile

C28H21BrN2O6S — CID 19131534

About (5Z)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19131534) has the molecular formula C28H21BrN2O6S and a molecular weight of 593.46 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19131534
• Molecular Formula: C28H21BrN2O6S
• Molecular Weight: 593.46 g/mol
• Exact Mass: 592.03
• IUPAC Name: (5Z)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile
• SMILES: COc1ccc(C2=C(C#N)C(=O)N(C3CCS(=O)(=O)C3)C(=O)/C2=C\c2ccc(-c3cccc(Br)c3)o2)cc1
• InChI: InChI=1S/C28H21BrN2O6S/c1-36-21-7-5-17(6-8-21)26-23(14-22-9-10-25(37-22)18-3-2-4-19(29)13-18)27(32)31(28(33)24(26)15-30)20-11-12-38(34,35)16-20/h2-10,13-14,20H,11-12,16H2,1H3/b23-14-
• InChIKey: JPAPVPJOGSVGSW-UCQKPKSFSA-N
• XLogP: 4.63
• TPSA: 117.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.46
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[[5-(3-bromophenyl)furan-2-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5Z)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile (CID 19131534) is (5Z)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5Z)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile is COc1ccc(C2=C(C#N)C(=O)N(C3CCS(=O)(=O)C3)C(=O)/C2=C\c2ccc(-c3cccc(Br)c3)o2)cc1.

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

The InChIKey is JPAPVPJOGSVGSW-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H21BrN2O6S/c1-36-21-7-5-17(6-8-21)26-23(14-22-9-10-25(37-22)18-3-2-4-19(29)13-18)27(32)31(28(33)24(26)15-30)20-11-12-38(34,35)16-20/h2-10,13-14,20H,11-12,16H2,1H3/b23-14-.

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

(5Z)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 593.46 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19131534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).