3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid

C15H19NO2S — CID 2056466

IUPAC3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid
SMILESCCCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIInChI=1S/C15H19NO2S/c1-2-3-10-16-12(7-9-15(17)18)6-8-13(16)14-5-4-11-19-14/h4-6,8,11H,2-3,7,9-10H2,1H3,(H,17,18)
InChIKeyPXNZZPCFTJABRU-UHFFFAOYSA-N
MW277.39 g/mol
LogP4.03
Rot. Bonds7

About 3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid

3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid (PubChem CID 2056466) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid
PubChem CID2056466
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid
SMILESCCCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIInChI=1S/C15H19NO2S/c1-2-3-10-16-12(7-9-15(17)18)6-8-13(16)14-5-4-11-19-14/h4-6,8,11H,2-3,7,9-10H2,1H3,(H,17,18)
InChIKeyPXNZZPCFTJABRU-UHFFFAOYSA-N
XLogP4.03
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3,4-dimethylphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl)propanoic acid
CID 707498
3-[1-isobutyl-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 894226
3-[1-(3-Methoxypropyl)-5-thiophen-2-yl-2-pyrrolyl]propanoic acid
CID 2224382
3-[1-{2-[(2-methylphenyl)amino]-2-oxoethyl}-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 4260776
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-{2-[(4-methylphenyl)amino]-2-oxoethyl}-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 2982400

Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid?
The IUPAC name of 3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid (CID 2056466) is 3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid?
The canonical SMILES for 3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid is CCCCn1c(CCC(=O)O)ccc1-c1cccs1.
What is the InChIKey of 3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid?
The InChIKey is PXNZZPCFTJABRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-2-3-10-16-12(7-9-15(17)18)6-8-13(16)14-5-4-11-19-14/h4-6,8,11H,2-3,7,9-10H2,1H3,(H,17,18).
What are the key properties of 3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid?
3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid has a molecular weight of 277.39 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid is sourced from PubChem (CID 2056466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).