3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid

C18H16N2O3S — CID 935325

IUPAC3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESNC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIInChI=1S/C18H16N2O3S/c19-18(23)12-3-5-13(6-4-12)20-14(8-10-17(21)22)7-9-15(20)16-2-1-11-24-16/h1-7,9,11H,8,10H2,(H2,19,23)(H,21,22)
InChIKeyGUWOVBQRBQVJIA-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.32
Rot. Bonds6

About 3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid

3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 935325) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID935325
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESNC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIInChI=1S/C18H16N2O3S/c19-18(23)12-3-5-13(6-4-12)20-14(8-10-17(21)22)7-9-15(20)16-2-1-11-24-16/h1-7,9,11H,8,10H2,(H2,19,23)(H,21,22)
InChIKeyGUWOVBQRBQVJIA-UHFFFAOYSA-N
XLogP3.32
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 935325) is 3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is NC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1.
What is the InChIKey of 3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is GUWOVBQRBQVJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c19-18(23)12-3-5-13(6-4-12)20-14(8-10-17(21)22)7-9-15(20)16-2-1-11-24-16/h1-7,9,11H,8,10H2,(H2,19,23)(H,21,22).
What are the key properties of 3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 340.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 935325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).