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

C27H23BClFN2O6S — CID 71258540

About 7-chloro-5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole

7-chloro-5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 71258540) has the molecular formula C27H23BClFN2O6S and a molecular weight of 568.82 g/mol. Its IUPAC name is 7-chloro-5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

• Compound Name: 7-chloro-5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole
• PubChem CID: 71258540
• Molecular Formula: C27H23BClFN2O6S
• Molecular Weight: 568.82 g/mol
• Exact Mass: 568.10
• IUPAC Name: 7-chloro-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(Cc3cc(Cl)c4c(c3)COB4O)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C27H23BClFN2O6S/c1-31-27(33)24-20-10-19(15-2-3-15)22(11-23(20)38-26(24)16-4-6-18(30)7-5-16)32(39(35)36)12-14-8-17-13-37-28(34)25(17)21(29)9-14/h4-11,15,34H,2-3,12-13H2,1H3,(H,31,33)(H,35,36)
• InChIKey: NTYPQOQJIFPTJS-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.82
LogP ≤ 5	4.49
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 7-chloro-5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole?

The IUPAC name of 7-chloro-5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole (CID 71258540) is 7-chloro-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 7-chloro-5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole?

The canonical SMILES for 7-chloro-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(Cc3cc(Cl)c4c(c3)COB4O)S(=O)O)c(C3CC3)cc12.

What is the InChIKey of 7-chloro-5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole?

The InChIKey is NTYPQOQJIFPTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BClFN2O6S/c1-31-27(33)24-20-10-19(15-2-3-15)22(11-23(20)38-26(24)16-4-6-18(30)7-5-16)32(39(35)36)12-14-8-17-13-37-28(34)25(17)21(29)9-14/h4-11,15,34H,2-3,12-13H2,1H3,(H,31,33)(H,35,36).

What are the key properties of 7-chloro-5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole?

7-chloro-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 568.82 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-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 71258540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).