6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

C28H26BClFN2O6S- — CID 67352490

About 6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 67352490) has the molecular formula C28H26BClFN2O6S- and a molecular weight of 583.85 g/mol. Its IUPAC name is 6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

• Compound Name: 6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• PubChem CID: 67352490
• Molecular Formula: C28H26BClFN2O6S-
• Molecular Weight: 583.85 g/mol
• Exact Mass: 583.13
• IUPAC Name: 6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(CCc3ccc(B(O)O)c(Cl)c3)S(=O)[O-])c(C3CC3)cc12
• InChI: InChI=1S/C28H27BClFN2O6S/c1-32-28(34)26-22-14-21(17-3-4-17)19(13-25(22)39-27(26)18-5-7-20(31)8-6-18)15-33(40(37)38)11-10-16-2-9-23(29(35)36)24(30)12-16/h2,5-9,12-14,17,35-36H,3-4,10-11,15H2,1H3,(H,32,34)(H,37,38)/p-1
• InChIKey: DNHPUWSDWGYQKX-UHFFFAOYSA-M
• XLogP: 3.65
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.85
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The IUPAC name of 6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (CID 67352490) is 6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

What is the SMILES notation for 6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The canonical SMILES for 6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(CCc3ccc(B(O)O)c(Cl)c3)S(=O)[O-])c(C3CC3)cc12.

What is the InChIKey of 6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The InChIKey is DNHPUWSDWGYQKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27BClFN2O6S/c1-32-28(34)26-22-14-21(17-3-4-17)19(13-25(22)39-27(26)18-5-7-20(31)8-6-18)15-33(40(37)38)11-10-16-2-9-23(29(35)36)24(30)12-16/h2,5-9,12-14,17,35-36H,3-4,10-11,15H2,1H3,(H,32,34)(H,37,38)/p-1.

What are the key properties of 6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 583.85 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(4-borono-3-chlorophenyl)ethyl-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 67352490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).