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

C23H22N4O3S — CID 46174418

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cc(-n2ccnc2C)cs1
InChIInChI=1S/C23H22N4O3S/c1-14-11-16(23(24)30)3-6-19(14)27-17(5-8-22(28)29)4-7-20(27)21-12-18(13-31-21)26-10-9-25-15(26)2/h3-4,6-7,9-13H,5,8H2,1-2H3,(H2,24,30)(H,28,29)
InChIKeyCULJADMCHABLIT-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.12
Rot. Bonds7

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid (PubChem CID 46174418) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
PubChem CID46174418
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cc(-n2ccnc2C)cs1
InChIInChI=1S/C23H22N4O3S/c1-14-11-16(23(24)30)3-6-19(14)27-17(5-8-22(28)29)4-7-20(27)21-12-18(13-31-21)26-10-9-25-15(26)2/h3-4,6-7,9-13H,5,8H2,1-2H3,(H2,24,30)(H,28,29)
InChIKeyCULJADMCHABLIT-UHFFFAOYSA-N
XLogP4.12
TPSA103.14 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 ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid (CID 46174418) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cc(-n2ccnc2C)cs1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
The InChIKey is CULJADMCHABLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-14-11-16(23(24)30)3-6-19(14)27-17(5-8-22(28)29)4-7-20(27)21-12-18(13-31-21)26-10-9-25-15(26)2/h3-4,6-7,9-13H,5,8H2,1-2H3,(H2,24,30)(H,28,29).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-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 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).