5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole

C27H24BFN2O6S — CID 71258612

About 5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole

5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 71258612) has the molecular formula C27H24BFN2O6S and a molecular weight of 534.37 g/mol. Its IUPAC name is 5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

• Compound Name: 5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole
• PubChem CID: 71258612
• Molecular Formula: C27H24BFN2O6S
• Molecular Weight: 534.37 g/mol
• Exact Mass: 534.14
• IUPAC Name: 5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc4c(c3)COB4O)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C27H24BFN2O6S/c1-30-27(32)25-21-11-20(16-3-4-16)23(12-24(21)37-26(25)17-5-7-19(29)8-6-17)31(38(34)35)13-15-2-9-22-18(10-15)14-36-28(22)33/h2,5-12,16,33H,3-4,13-14H2,1H3,(H,30,32)(H,34,35)
• InChIKey: MNWABSQFWSDTHR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.37
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole?

The IUPAC name of 5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole (CID 71258612) is 5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole.

What is the SMILES notation for 5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole?

The canonical SMILES for 5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc4c(c3)COB4O)S(=O)O)c(C3CC3)cc12.

What is the InChIKey of 5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole?

The InChIKey is MNWABSQFWSDTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BFN2O6S/c1-30-27(32)25-21-11-20(16-3-4-16)23(12-24(21)37-26(25)17-5-7-19(29)8-6-17)31(38(34)35)13-15-2-9-22-18(10-15)14-36-28(22)33/h2,5-12,16,33H,3-4,13-14H2,1H3,(H,30,32)(H,34,35).

What are the key properties of 5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole?

5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 534.37 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 71258612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).