[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid

C25H27FN4O7S — CID 139298301

About [2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid

[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid (PubChem CID 139298301) has the molecular formula C25H27FN4O7S and a molecular weight of 546.58 g/mol. Its IUPAC name is [2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
• PubChem CID: 139298301
• Molecular Formula: C25H27FN4O7S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.16
• IUPAC Name: [2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)NCCNC(=O)CNC(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C25H27FN4O7S/c1-27-24(32)22-19-11-18(14-2-3-14)16(10-20(19)37-23(22)15-4-6-17(26)7-5-15)13-38(35,36)30-9-8-28-21(31)12-29-25(33)34/h4-7,10-11,14,29-30H,2-3,8-9,12-13H2,1H3,(H,27,32)(H,28,31)(H,33,34)
• InChIKey: BSQCMPPTDHFWNA-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 166.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid (CID 139298301) is [2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid.

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

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

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

The InChIKey is BSQCMPPTDHFWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O7S/c1-27-24(32)22-19-11-18(14-2-3-14)16(10-20(19)37-23(22)15-4-6-17(26)7-5-15)13-38(35,36)30-9-8-28-21(31)12-29-25(33)34/h4-7,10-11,14,29-30H,2-3,8-9,12-13H2,1H3,(H,27,32)(H,28,31)(H,33,34).

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

[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid has a molecular weight of 546.58 g/mol, XLogP of 2.28, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 139298301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).