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

C23H22N4O3S — CID 46174485

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C)s1
InChIInChI=1S/C23H22N4O3S/c1-14-13-16(23(24)30)3-6-18(14)27-17(5-10-22(28)29)4-7-19(27)20-8-9-21(31-20)26-12-11-25-15(26)2/h3-4,6-9,11-13H,5,10H2,1-2H3,(H2,24,30)(H,28,29)
InChIKeyYGVPDIDEDUMPRY-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.12
Rot. Bonds7

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid (PubChem CID 46174485) 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-[5-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
PubChem CID46174485
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C)s1
InChIInChI=1S/C23H22N4O3S/c1-14-13-16(23(24)30)3-6-18(14)27-17(5-10-22(28)29)4-7-19(27)20-8-9-21(31-20)26-12-11-25-15(26)2/h3-4,6-9,11-13H,5,10H2,1-2H3,(H2,24,30)(H,28,29)
InChIKeyYGVPDIDEDUMPRY-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-[5-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid (CID 46174485) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(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-[5-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C)s1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
The InChIKey is YGVPDIDEDUMPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-14-13-16(23(24)30)3-6-18(14)27-17(5-10-22(28)29)4-7-19(27)20-8-9-21(31-20)26-12-11-25-15(26)2/h3-4,6-9,11-13H,5,10H2,1-2H3,(H2,24,30)(H,28,29).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-[5-(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-[5-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).