5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid

C28H27N3O2S — CID 145137209

About 5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid

5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 145137209) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is 5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 145137209
• Molecular Formula: C28H27N3O2S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.18
• IUPAC Name: 5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: CCCc1ccc(CCn2c(-c3ccc(-n4ccnc4)cc3C)cc3sc(C(=O)O)cc32)cc1
• InChI: InChI=1S/C28H27N3O2S/c1-3-4-20-5-7-21(8-6-20)11-13-31-24(16-26-25(31)17-27(34-26)28(32)33)23-10-9-22(15-19(23)2)30-14-12-29-18-30/h5-10,12,14-18H,3-4,11,13H2,1-2H3,(H,32,33)
• InChIKey: JWPPAWIBOWANMO-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 60.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The IUPAC name of 5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 145137209) is 5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

What is the SMILES notation for 5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The canonical SMILES for 5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is CCCc1ccc(CCn2c(-c3ccc(-n4ccnc4)cc3C)cc3sc(C(=O)O)cc32)cc1.

What is the InChIKey of 5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The InChIKey is JWPPAWIBOWANMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-3-4-20-5-7-21(8-6-20)11-13-31-24(16-26-25(31)17-27(34-26)28(32)33)23-10-9-22(15-19(23)2)30-14-12-29-18-30/h5-10,12,14-18H,3-4,11,13H2,1-2H3,(H,32,33).

What are the key properties of 5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 469.61 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-imidazol-1-yl-2-methylphenyl)-4-[2-(4-propylphenyl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 145137209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).