(E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide

C32H30BrF3N4O4S2 — CID 67892945

About (E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 67892945) has the molecular formula C32H30BrF3N4O4S2 and a molecular weight of 735.65 g/mol. Its IUPAC name is (E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide
• PubChem CID: 67892945
• Molecular Formula: C32H30BrF3N4O4S2
• Molecular Weight: 735.65 g/mol
• Exact Mass: 734.08
• IUPAC Name: (E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide
• SMILES: CCCc1ncc(/C=C(\Cc2cccs2)C(=O)NCC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
• InChI: InChI=1S/C32H30BrF3N4O4S2/c1-3-8-28-38-18-22(16-21(31(41)37-4-2)17-23-9-7-14-45-23)40(28)19-20-12-13-27-25(15-20)29(33)30(44-27)24-10-5-6-11-26(24)39-46(42,43)32(34,35)36/h5-7,9-16,18,39H,3-4,8,17,19H2,1-2H3,(H,37,41)/b21-16+
• InChIKey: JFIWFKDLZONNQH-LTGZKZEYSA-N
• XLogP: 8.14
• TPSA: 106.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.65
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide (CID 67892945) is (E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide is CCCc1ncc(/C=C(\Cc2cccs2)C(=O)NCC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1.

What is the InChIKey of (E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide?

The InChIKey is JFIWFKDLZONNQH-LTGZKZEYSA-N. The full InChI is InChI=1S/C32H30BrF3N4O4S2/c1-3-8-28-38-18-22(16-21(31(41)37-4-2)17-23-9-7-14-45-23)40(28)19-20-12-13-27-25(15-20)29(33)30(44-27)24-10-5-6-11-26(24)39-46(42,43)32(34,35)36/h5-7,9-16,18,39H,3-4,8,17,19H2,1-2H3,(H,37,41)/b21-16+.

What are the key properties of (E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide?

(E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 735.65 g/mol, XLogP of 8.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 67892945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).