3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid

C23H22N4O3S — CID 46181339

IUPAC3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
SMILESCC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2cc(-n3ccnc3C)cs2)cc1
InChIInChI=1S/C23H22N4O3S/c1-15-24-11-12-26(15)20-13-22(31-14-20)21-9-7-19(8-10-23(29)30)27(21)18-5-3-17(4-6-18)25-16(2)28/h3-7,9,11-14H,8,10H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyRLXIVIVYOICUCC-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.68
Rot. Bonds7

About 3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid

3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid (PubChem CID 46181339) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
PubChem CID46181339
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
SMILESCC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2cc(-n3ccnc3C)cs2)cc1
InChIInChI=1S/C23H22N4O3S/c1-15-24-11-12-26(15)20-13-22(31-14-20)21-9-7-19(8-10-23(29)30)27(21)18-5-3-17(4-6-18)25-16(2)28/h3-7,9,11-14H,8,10H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyRLXIVIVYOICUCC-UHFFFAOYSA-N
XLogP4.68
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 1166323
3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid
CID 46174601
3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 163932535
3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid
CID 46174413
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43907556
N-[4-(2-methylimidazol-1-yl)phenyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
CID 45230803
3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46174244
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
N-[4-(2-methylimidazol-1-yl)phenyl]-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide
CID 45245345
3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 123412939
3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide
CID 46099331

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid (CID 46181339) is 3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid is CC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2cc(-n3ccnc3C)cs2)cc1.
What is the InChIKey of 3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
The InChIKey is RLXIVIVYOICUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-15-24-11-12-26(15)20-13-22(31-14-20)21-9-7-19(8-10-23(29)30)27(21)18-5-3-17(4-6-18)25-16(2)28/h3-7,9,11-14H,8,10H2,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid has a molecular weight of 434.52 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46181339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).