5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide

C31H23FN4O3S — CID 144548273

About 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide

5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 144548273) has the molecular formula C31H23FN4O3S and a molecular weight of 550.62 g/mol. Its IUPAC name is 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 144548273
• Molecular Formula: C31H23FN4O3S
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.15
• IUPAC Name: 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S)c(-c3ccc4c(c3)-c3nc5ccccc5n3CO4)cc12
• InChI: InChI=1S/C31H23FN4O3S/c1-33-31(37)28-21-14-20(25(35(2)40)15-27(21)39-29(28)17-7-10-19(32)11-8-17)18-9-12-26-22(13-18)30-34-23-5-3-4-6-24(23)36(30)16-38-26/h3-15,40H,16H2,1-2H3,(H,33,37)
• InChIKey: VOBWEBGWNNFANG-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 72.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide (CID 144548273) is 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S)c(-c3ccc4c(c3)-c3nc5ccccc5n3CO4)cc12.

What is the InChIKey of 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is VOBWEBGWNNFANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4O3S/c1-33-31(37)28-21-14-20(25(35(2)40)15-27(21)39-29(28)17-7-10-19(32)11-8-17)18-9-12-26-22(13-18)30-34-23-5-3-4-6-24(23)36(30)16-38-26/h3-15,40H,16H2,1-2H3,(H,33,37).

What are the key properties of 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide?

5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 550.62 g/mol, XLogP of 6.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144548273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).