3-[(4-bromothiophen-2-yl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

C21H11BrClN3O2S — CID 126287660

About 3-[(4-bromothiophen-2-yl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

3-[(4-bromothiophen-2-yl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126287660) has the molecular formula C21H11BrClN3O2S and a molecular weight of 484.76 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(4-bromothiophen-2-yl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126287660
• Molecular Formula: C21H11BrClN3O2S
• Molecular Weight: 484.76 g/mol
• Exact Mass: 482.94
• IUPAC Name: 3-[(4-bromothiophen-2-yl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Br)cs1
• InChI: InChI=1S/C21H11BrClN3O2S/c22-13-9-15(29-11-13)10-24-26-20(25-17-4-2-1-3-16(17)21(26)27)19-8-12-7-14(23)5-6-18(12)28-19/h1-11H
• InChIKey: MPYWGFRWFFLJRY-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 60.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.76
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4-bromothiophen-2-yl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126287660) is 3-[(4-bromothiophen-2-yl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[(4-bromothiophen-2-yl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Br)cs1.

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

The InChIKey is MPYWGFRWFFLJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrClN3O2S/c22-13-9-15(29-11-13)10-24-26-20(25-17-4-2-1-3-16(17)21(26)27)19-8-12-7-14(23)5-6-18(12)28-19/h1-11H.

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

3-[(4-bromothiophen-2-yl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 484.76 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromothiophen-2-yl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126287660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).