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

C22H22N4O4S2 — CID 46174413

IUPAC3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(S(N)(=O)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C)s1
InChIInChI=1S/C22H22N4O4S2/c1-14-13-17(32(23,29)30)5-7-18(14)26-16(4-10-22(27)28)3-6-19(26)20-8-9-21(31-20)25-12-11-24-15(25)2/h3,5-9,11-13H,4,10H2,1-2H3,(H,27,28)(H2,23,29,30)
InChIKeyGQZIGJPUNLBYMH-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.67
Rot. Bonds7

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

3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46174413) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID46174413
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Name3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(S(N)(=O)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C)s1
InChIInChI=1S/C22H22N4O4S2/c1-14-13-17(32(23,29)30)5-7-18(14)26-16(4-10-22(27)28)3-6-19(26)20-8-9-21(31-20)25-12-11-24-15(25)2/h3,5-9,11-13H,4,10H2,1-2H3,(H,27,28)(H2,23,29,30)
InChIKeyGQZIGJPUNLBYMH-UHFFFAOYSA-N
XLogP3.67
TPSA120.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.67
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-(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-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46174363
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-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
CID 46181339
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid
CID 46174486
3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46174244
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174362
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid
CID 58305752
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
CID 58305699
3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 58305694
3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46181891

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid (CID 46174413) is 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid is Cc1cc(S(N)(=O)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C)s1.
What is the InChIKey of 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is GQZIGJPUNLBYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-14-13-17(32(23,29)30)5-7-18(14)26-16(4-10-22(27)28)3-6-19(26)20-8-9-21(31-20)25-12-11-24-15(25)2/h3,5-9,11-13H,4,10H2,1-2H3,(H,27,28)(H2,23,29,30).
What are the key properties of 3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid?
3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 470.58 g/mol, XLogP of 3.67, 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-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).