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

C13H13NO4S — CID 707450

IUPAC3-[1-(carboxymethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccs2)n1CC(=O)O
InChIInChI=1S/C13H13NO4S/c15-12(16)6-4-9-3-5-10(11-2-1-7-19-11)14(9)8-13(17)18/h1-3,5,7H,4,6,8H2,(H,15,16)(H,17,18)
InChIKeyIHFUSXYHVGXRLX-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.32
Rot. Bonds6

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

3-[1-(carboxymethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 707450) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[1-(carboxymethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(carboxymethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID707450
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name3-[1-(carboxymethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccs2)n1CC(=O)O
InChIInChI=1S/C13H13NO4S/c15-12(16)6-4-9-3-5-10(11-2-1-7-19-11)14(9)8-13(17)18/h1-3,5,7H,4,6,8H2,(H,15,16)(H,17,18)
InChIKeyIHFUSXYHVGXRLX-UHFFFAOYSA-N
XLogP2.32
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.32
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-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
3-[2-(2-Carboxy-ethyl)-5-thiophen-2-yl-pyrrol-1-yl]-propionic acid
CID 650763
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-(carboxymethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(carboxymethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 707450) is 3-[1-(carboxymethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(carboxymethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(carboxymethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2cccs2)n1CC(=O)O.
What is the InChIKey of 3-[1-(carboxymethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is IHFUSXYHVGXRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c15-12(16)6-4-9-3-5-10(11-2-1-7-19-11)14(9)8-13(17)18/h1-3,5,7H,4,6,8H2,(H,15,16)(H,17,18).
What are the key properties of 3-[1-(carboxymethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(carboxymethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(carboxymethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 707450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).