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

C21H20N4O4S2 — CID 46174601

IUPAC3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1nccn1-c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C21H20N4O4S2/c1-14-23-12-13-24(14)20-10-9-19(30-20)18-8-4-16(5-11-21(26)27)25(18)15-2-6-17(7-3-15)31(22,28)29/h2-4,6-10,12-13H,5,11H2,1H3,(H,26,27)(H2,22,28,29)
InChIKeyKUVUKALCZPSOIJ-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.36
Rot. Bonds7

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

3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46174601) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID46174601
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1nccn1-c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C21H20N4O4S2/c1-14-23-12-13-24(14)20-10-9-19(30-20)18-8-4-16(5-11-21(26)27)25(18)15-2-6-17(7-3-15)31(22,28)29/h2-4,6-10,12-13H,5,11H2,1H3,(H,26,27)(H2,22,28,29)
InChIKeyKUVUKALCZPSOIJ-UHFFFAOYSA-N
XLogP3.36
TPSA120.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-acetamidophenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
CID 46181339
3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 163932535
3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid
CID 10524261
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618
3-[5-(5-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46174363
3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid
CID 18891643
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-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid
CID 18891642

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid (CID 46174601) is 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid is Cc1nccn1-c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(S(N)(=O)=O)cc2)s1.
What is the InChIKey of 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is KUVUKALCZPSOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-14-23-12-13-24(14)20-10-9-19(30-20)18-8-4-16(5-11-21(26)27)25(18)15-2-6-17(7-3-15)31(22,28)29/h2-4,6-10,12-13H,5,11H2,1H3,(H,26,27)(H2,22,28,29).
What are the key properties of 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid?
3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 456.55 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).