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

C20H19NO4S — CID 1261978

IUPAC3-[1-(4-ethoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIInChI=1S/C20H19NO4S/c1-2-25-20(24)14-5-7-15(8-6-14)21-16(10-12-19(22)23)9-11-17(21)18-4-3-13-26-18/h3-9,11,13H,2,10,12H2,1H3,(H,22,23)
InChIKeyWIIYMCZEIHPITH-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.40
Rot. Bonds7

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

3-[1-(4-ethoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 1261978) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-[1-(4-ethoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-ethoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID1261978
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name3-[1-(4-ethoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIInChI=1S/C20H19NO4S/c1-2-25-20(24)14-5-7-15(8-6-14)21-16(10-12-19(22)23)9-11-17(21)18-4-3-13-26-18/h3-9,11,13H,2,10,12H2,1H3,(H,22,23)
InChIKeyWIIYMCZEIHPITH-UHFFFAOYSA-N
XLogP4.40
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(4-ethoxycarbonylphenyl)-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-(4-ethoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-ethoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 1261978) is 3-[1-(4-ethoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-ethoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-ethoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1.
What is the InChIKey of 3-[1-(4-ethoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is WIIYMCZEIHPITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-2-25-20(24)14-5-7-15(8-6-14)21-16(10-12-19(22)23)9-11-17(21)18-4-3-13-26-18/h3-9,11,13H,2,10,12H2,1H3,(H,22,23).
What are the key properties of 3-[1-(4-ethoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(4-ethoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 369.44 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1261978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).