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

C14H15NO4S — CID 650763

IUPAC3-[1-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccs2)n1CCC(=O)O
InChIInChI=1S/C14H15NO4S/c16-13(17)6-4-10-3-5-11(12-2-1-9-20-12)15(10)8-7-14(18)19/h1-3,5,9H,4,6-8H2,(H,16,17)(H,18,19)
InChIKeyHHCVDGZCCRFXOU-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.71
Rot. Bonds7

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

3-[1-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 650763) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[1-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID650763
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name3-[1-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccs2)n1CCC(=O)O
InChIInChI=1S/C14H15NO4S/c16-13(17)6-4-10-3-5-11(12-2-1-9-20-12)15(10)8-7-14(18)19/h1-3,5,9H,4,6-8H2,(H,16,17)(H,18,19)
InChIKeyHHCVDGZCCRFXOU-UHFFFAOYSA-N
XLogP2.71
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-phenylethyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 893906
3-[1-(carboxymethyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 707450
3-(1-Propyl-5-thiophen-2-yl-1H-pyrrol-2-yl)-propionic acid
CID 649173
3-[1-isobutyl-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 894226
3-[1-butyl-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 2056466
3-[1-(3-Methoxypropyl)-5-thiophen-2-yl-2-pyrrolyl]propanoic acid
CID 2224382
MgrA inhibitor, 4
CID 1478087
3-[1-(2-methoxyethyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 2301810
3-[1-(tetrahydro-2-furanylmethyl)-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 2969873
3-[1-(4-methylphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 3654599
3-[1-(4-ethylphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 3654885
Propionic acid, 3-[1-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrol-2-yl]-
CID 707502

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 650763) is 3-[1-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2cccs2)n1CCC(=O)O.
What is the InChIKey of 3-[1-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is HHCVDGZCCRFXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c16-13(17)6-4-10-3-5-11(12-2-1-9-20-12)15(10)8-7-14(18)19/h1-3,5,9H,4,6-8H2,(H,16,17)(H,18,19).
What are the key properties of 3-[1-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 650763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).