2-[5-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]pentoxy]acetic acid

C29H35FN2O8S — CID 122573155

About 2-[5-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]pentoxy]acetic acid

2-[5-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]pentoxy]acetic acid (PubChem CID 122573155) has the molecular formula C29H35FN2O8S and a molecular weight of 590.67 g/mol. Its IUPAC name is 2-[5-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]pentoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]pentoxy]acetic acid
• PubChem CID: 122573155
• Molecular Formula: C29H35FN2O8S
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.21
• IUPAC Name: 2-[5-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]pentoxy]acetic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)NCCOCCCCCOCC(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C29H35FN2O8S/c1-31-29(35)27-24-16-23(19-5-6-19)21(15-25(24)40-28(27)20-7-9-22(30)10-8-20)18-41(36,37)32-11-14-38-12-3-2-4-13-39-17-26(33)34/h7-10,15-16,19,32H,2-6,11-14,17-18H2,1H3,(H,31,35)(H,33,34)
• InChIKey: NIGZHWQFTAXKSO-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 144.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]pentoxy]acetic acid (CID 122573155) is 2-[5-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]pentoxy]acetic acid.

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

The canonical SMILES for 2-[5-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]pentoxy]acetic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)NCCOCCCCCOCC(=O)O)c(C3CC3)cc12.

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

The InChIKey is NIGZHWQFTAXKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O8S/c1-31-29(35)27-24-16-23(19-5-6-19)21(15-25(24)40-28(27)20-7-9-22(30)10-8-20)18-41(36,37)32-11-14-38-12-3-2-4-13-39-17-26(33)34/h7-10,15-16,19,32H,2-6,11-14,17-18H2,1H3,(H,31,35)(H,33,34).

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

2-[5-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]pentoxy]acetic acid has a molecular weight of 590.67 g/mol, XLogP of 4.18, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]pentoxy]acetic acid is sourced from PubChem (CID 122573155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).