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

C25H27FN4O7S — CID 122573346

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 122573346) 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: 122573346
• 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(N(CCNC(=O)CNC(=O)O)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C25H27FN4O7S/c1-27-24(32)22-18-11-17(14-3-4-14)19(12-20(18)37-23(22)15-5-7-16(26)8-6-15)30(38(2,35)36)10-9-28-21(31)13-29-25(33)34/h5-8,11-12,14,29H,3-4,9-10,13H2,1-2H3,(H,27,32)(H,28,31)(H,33,34)
• InChIKey: TVKXHMUFYKBRTR-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 158.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 122573346) 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(N(CCNC(=O)CNC(=O)O)S(C)(=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 TVKXHMUFYKBRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O7S/c1-27-24(32)22-18-11-17(14-3-4-14)19(12-20(18)37-23(22)15-5-7-16(26)8-6-15)30(38(2,35)36)10-9-28-21(31)13-29-25(33)34/h5-8,11-12,14,29H,3-4,9-10,13H2,1-2H3,(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 2.63, 10 rotatable bonds, 4 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 122573346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).