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

C25H18N4O2S — CID 122454328

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

4-[(4-cyanophenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 122454328) has the molecular formula C25H18N4O2S and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(4-cyanophenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 122454328
• Molecular Formula: C25H18N4O2S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.12
• IUPAC Name: 4-[(4-cyanophenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: Cc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)O)cc2n1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C25H18N4O2S/c1-16-10-19(28-9-8-27-15-28)6-7-20(16)21-11-23-22(12-24(32-23)25(30)31)29(21)14-18-4-2-17(13-26)3-5-18/h2-12,15H,14H2,1H3,(H,30,31)
• InChIKey: NYHYETYIXYYDPE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(4-cyanophenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 122454328) is 4-[(4-cyanophenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

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

The canonical SMILES for 4-[(4-cyanophenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is Cc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)O)cc2n1Cc1ccc(C#N)cc1.

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

The InChIKey is NYHYETYIXYYDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O2S/c1-16-10-19(28-9-8-27-15-28)6-7-20(16)21-11-23-22(12-24(32-23)25(30)31)29(21)14-18-4-2-17(13-26)3-5-18/h2-12,15H,14H2,1H3,(H,30,31).

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

4-[(4-cyanophenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 438.51 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyanophenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 122454328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).