2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one

C28H18BrN3O3S — CID 126286727

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one (PubChem CID 126286727) has the molecular formula C28H18BrN3O3S and a molecular weight of 556.44 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126286727
• Molecular Formula: C28H18BrN3O3S
• Molecular Weight: 556.44 g/mol
• Exact Mass: 555.03
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1ccc(Sc2ccc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)o2)cc1
• InChI: InChI=1S/C28H18BrN3O3S/c1-17-6-10-21(11-7-17)36-26-13-9-20(34-26)16-30-32-27(31-23-5-3-2-4-22(23)28(32)33)25-15-18-14-19(29)8-12-24(18)35-25/h2-16H,1H3
• InChIKey: JLGJKRUOCUEXNR-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 73.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.44
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one (CID 126286727) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one is Cc1ccc(Sc2ccc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)o2)cc1.

What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one?

The InChIKey is JLGJKRUOCUEXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrN3O3S/c1-17-6-10-21(11-7-17)36-26-13-9-20(34-26)16-30-32-27(31-23-5-3-2-4-22(23)28(32)33)25-15-18-14-19(29)8-12-24(18)35-25/h2-16H,1H3.

What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one?

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one has a molecular weight of 556.44 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126286727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).