3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid

C13H15NO2S — CID 2763977

IUPAC3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid
SMILESCc1ccc(C)n1C(CC(=O)O)c1ccsc1
InChIInChI=1S/C13H15NO2S/c1-9-3-4-10(2)14(9)12(7-13(15)16)11-5-6-17-8-11/h3-6,8,12H,7H2,1-2H3,(H,15,16)
InChIKeyYJAWOHTVPDBMKW-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.23
Rot. Bonds4

About 3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid

3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid (PubChem CID 2763977) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid
PubChem CID2763977
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid
SMILESCc1ccc(C)n1C(CC(=O)O)c1ccsc1
InChIInChI=1S/C13H15NO2S/c1-9-3-4-10(2)14(9)12(7-13(15)16)11-5-6-17-8-11/h3-6,8,12H,7H2,1-2H3,(H,15,16)
InChIKeyYJAWOHTVPDBMKW-UHFFFAOYSA-N
XLogP3.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2-phenylethyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 893906
2,5-Dimethyl-1-[(thiophen-2-yl)methyl]-1H-pyrrole-3-carboxylic acid
CID 2736309
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
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-(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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid (CID 2763977) is 3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid is Cc1ccc(C)n1C(CC(=O)O)c1ccsc1.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid?
The InChIKey is YJAWOHTVPDBMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-9-3-4-10(2)14(9)12(7-13(15)16)11-5-6-17-8-11/h3-6,8,12H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid?
3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid has a molecular weight of 249.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 2763977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).