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

C24H24N4O3S — CID 46174414

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
SMILESCCc1nccn1-c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)s1
InChIInChI=1S/C24H24N4O3S/c1-3-21-26-12-13-27(21)22-10-9-20(32-22)19-8-5-17(6-11-23(29)30)28(19)18-7-4-16(24(25)31)14-15(18)2/h4-5,7-10,12-14H,3,6,11H2,1-2H3,(H2,25,31)(H,29,30)
InChIKeyLTNUUZSTSPYTIH-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.38
Rot. Bonds8

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid (PubChem CID 46174414) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
PubChem CID46174414
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
SMILESCCc1nccn1-c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)s1
InChIInChI=1S/C24H24N4O3S/c1-3-21-26-12-13-27(21)22-10-9-20(32-22)19-8-5-17(6-11-23(29)30)28(19)18-7-4-16(24(25)31)14-15(18)2/h4-5,7-10,12-14H,3,6,11H2,1-2H3,(H2,25,31)(H,29,30)
InChIKeyLTNUUZSTSPYTIH-UHFFFAOYSA-N
XLogP4.38
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.38
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-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid (CID 46174414) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid is CCc1nccn1-c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)s1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
The InChIKey is LTNUUZSTSPYTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-3-21-26-12-13-27(21)22-10-9-20(32-22)19-8-5-17(6-11-23(29)30)28(19)18-7-4-16(24(25)31)14-15(18)2/h4-5,7-10,12-14H,3,6,11H2,1-2H3,(H2,25,31)(H,29,30).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid has a molecular weight of 448.55 g/mol, XLogP of 4.38, 8 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-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).