3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

C30H25BrN6O3S — CID 67893007

About 3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 67893007) has the molecular formula C30H25BrN6O3S and a molecular weight of 629.54 g/mol. Its IUPAC name is 3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
• PubChem CID: 67893007
• Molecular Formula: C30H25BrN6O3S
• Molecular Weight: 629.54 g/mol
• Exact Mass: 628.09
• IUPAC Name: 3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
• SMILES: CCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
• InChI: InChI=1S/C30H25BrN6O3S/c1-2-6-26-32-16-20(14-19(30(38)39)15-21-7-5-12-41-21)37(26)17-18-10-11-25-24(13-18)27(31)28(40-25)22-8-3-4-9-23(22)29-33-35-36-34-29/h3-5,7-14,16H,2,6,15,17H2,1H3,(H,38,39)(H,33,34,35,36)
• InChIKey: ZBXFPQZWFAFTLG-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 122.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.54
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?

The IUPAC name of 3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 67893007) is 3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

What is the SMILES notation for 3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?

The canonical SMILES for 3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is CCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1.

What is the InChIKey of 3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?

The InChIKey is ZBXFPQZWFAFTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN6O3S/c1-2-6-26-32-16-20(14-19(30(38)39)15-21-7-5-12-41-21)37(26)17-18-10-11-25-24(13-18)27(31)28(40-25)22-8-3-4-9-23(22)29-33-35-36-34-29/h3-5,7-14,16H,2,6,15,17H2,1H3,(H,38,39)(H,33,34,35,36).

What are the key properties of 3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?

3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 629.54 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 67893007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).