4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid

C34H37FN2O7S — CID 139322878

About 4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid

4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid (PubChem CID 139322878) has the molecular formula C34H37FN2O7S and a molecular weight of 636.74 g/mol. Its IUPAC name is 4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
• PubChem CID: 139322878
• Molecular Formula: C34H37FN2O7S
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.23
• IUPAC Name: 4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCCOCc3ccc(C(=O)O)cc3)SC)c(C3CC3)cc12
• InChI: InChI=1S/C34H37FN2O7S/c1-36-33(38)31-28-19-27(23-7-8-23)29(20-30(28)44-32(31)24-9-11-26(35)12-10-24)37(45-2)13-14-41-15-16-42-17-18-43-21-22-3-5-25(6-4-22)34(39)40/h3-6,9-12,19-20,23H,7-8,13-18,21H2,1-2H3,(H,36,38)(H,39,40)
• InChIKey: WJUOUNWPXLYHLO-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 110.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid?

The IUPAC name of 4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid (CID 139322878) is 4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid.

What is the SMILES notation for 4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid?

The canonical SMILES for 4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCCOCc3ccc(C(=O)O)cc3)SC)c(C3CC3)cc12.

What is the InChIKey of 4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid?

The InChIKey is WJUOUNWPXLYHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O7S/c1-36-33(38)31-28-19-27(23-7-8-23)29(20-30(28)44-32(31)24-9-11-26(35)12-10-24)37(45-2)13-14-41-15-16-42-17-18-43-21-22-3-5-25(6-4-22)34(39)40/h3-6,9-12,19-20,23H,7-8,13-18,21H2,1-2H3,(H,36,38)(H,39,40).

What are the key properties of 4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid?

4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid has a molecular weight of 636.74 g/mol, XLogP of 6.51, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid is sourced from PubChem (CID 139322878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).