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

C22H20N4O3S — CID 46174486

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cc(-n2ccnc2)cs1
InChIInChI=1S/C22H20N4O3S/c1-14-10-15(22(23)29)2-5-18(14)26-16(4-7-21(27)28)3-6-19(26)20-11-17(12-30-20)25-9-8-24-13-25/h2-3,5-6,8-13H,4,7H2,1H3,(H2,23,29)(H,27,28)
InChIKeyBQZBQISWDVSZLS-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.82
Rot. Bonds7

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid (PubChem CID 46174486) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid
PubChem CID46174486
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cc(-n2ccnc2)cs1
InChIInChI=1S/C22H20N4O3S/c1-14-10-15(22(23)29)2-5-18(14)26-16(4-7-21(27)28)3-6-19(26)20-11-17(12-30-20)25-9-8-24-13-25/h2-3,5-6,8-13H,4,7H2,1H3,(H2,23,29)(H,27,28)
InChIKeyBQZBQISWDVSZLS-UHFFFAOYSA-N
XLogP3.82
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.82
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-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid (CID 46174486) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cc(-n2ccnc2)cs1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid?
The InChIKey is BQZBQISWDVSZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-14-10-15(22(23)29)2-5-18(14)26-16(4-7-21(27)28)3-6-19(26)20-11-17(12-30-20)25-9-8-24-13-25/h2-3,5-6,8-13H,4,7H2,1H3,(H2,23,29)(H,27,28).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid has a molecular weight of 420.49 g/mol, XLogP of 3.82, 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-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).