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

C19H19NO2S — CID 707498

IUPAC3-[1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1C
InChIInChI=1S/C19H19NO2S/c1-13-5-6-16(12-14(13)2)20-15(8-10-19(21)22)7-9-17(20)18-4-3-11-23-18/h3-7,9,11-12H,8,10H2,1-2H3,(H,21,22)
InChIKeyIOVBKPFMHLSSRV-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.84
Rot. Bonds5

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

3-[1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 707498) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID707498
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name3-[1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1C
InChIInChI=1S/C19H19NO2S/c1-13-5-6-16(12-14(13)2)20-15(8-10-19(21)22)7-9-17(20)18-4-3-11-23-18/h3-7,9,11-12H,8,10H2,1-2H3,(H,21,22)
InChIKeyIOVBKPFMHLSSRV-UHFFFAOYSA-N
XLogP4.84
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 3-[1-(3,4-dimethylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 707498) is 3-[1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is Cc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1C.
What is the InChIKey of 3-[1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is IOVBKPFMHLSSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-13-5-6-16(12-14(13)2)20-15(8-10-19(21)22)7-9-17(20)18-4-3-11-23-18/h3-7,9,11-12H,8,10H2,1-2H3,(H,21,22).
What are the key properties of 3-[1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 325.43 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 707498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).