N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide

C30H22N4O7S — CID 126297198

About N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide

N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide (PubChem CID 126297198) has the molecular formula C30H22N4O7S and a molecular weight of 582.59 g/mol. Its IUPAC name is N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
• PubChem CID: 126297198
• Molecular Formula: C30H22N4O7S
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.12
• IUPAC Name: N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(-c4ccc(S(=O)(=O)NC(C)=O)cc4)o3)cc12
• InChI: InChI=1S/C30H22N4O7S/c1-18(35)33-42(37,38)21-13-10-19(11-14-21)25-15-12-20(40-25)17-31-34-29(32-24-7-4-3-6-22(24)30(34)36)28-16-23-26(39-2)8-5-9-27(23)41-28/h3-17H,1-2H3,(H,33,35)
• InChIKey: BPLJCTSUKPPIJM-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 146.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?

The IUPAC name of N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide (CID 126297198) is N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide.

What is the SMILES notation for N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?

The canonical SMILES for N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(-c4ccc(S(=O)(=O)NC(C)=O)cc4)o3)cc12.

What is the InChIKey of N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?

The InChIKey is BPLJCTSUKPPIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O7S/c1-18(35)33-42(37,38)21-13-10-19(11-14-21)25-15-12-20(40-25)17-31-34-29(32-24-7-4-3-6-22(24)30(34)36)28-16-23-26(39-2)8-5-9-27(23)41-28/h3-17H,1-2H3,(H,33,35).

What are the key properties of N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?

N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide has a molecular weight of 582.59 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 126297198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).