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

C25H18N4O2S — CID 122454328

IUPAC4-[(4-cyanophenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)O)cc2n1Cc1ccc(C#N)cc1
InChIInChI=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)
InChIKeyNYHYETYIXYYDPE-UHFFFAOYSA-N
MW438.51 g/mol
LogP5.48
Rot. Bonds5

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 Name4-[(4-cyanophenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID122454328
Molecular FormulaC25H18N4O2S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name4-[(4-cyanophenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)O)cc2n1Cc1ccc(C#N)cc1
InChIInChI=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)
InChIKeyNYHYETYIXYYDPE-UHFFFAOYSA-N
XLogP5.48
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).