4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid

C18H15NO4S — CID 894375

IUPAC4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid
SMILESO=C(O)CCc1ccc(-c2cccs2)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15NO4S/c20-17(21)10-8-14-7-9-15(16-2-1-11-24-16)19(14)13-5-3-12(4-6-13)18(22)23/h1-7,9,11H,8,10H2,(H,20,21)(H,22,23)
InChIKeyRISAHTSTFIWXOL-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.92
Rot. Bonds6

About 4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid

4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid (PubChem CID 894375) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid
PubChem CID894375
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid
SMILESO=C(O)CCc1ccc(-c2cccs2)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15NO4S/c20-17(21)10-8-14-7-9-15(16-2-1-11-24-16)19(14)13-5-3-12(4-6-13)18(22)23/h1-7,9,11H,8,10H2,(H,20,21)(H,22,23)
InChIKeyRISAHTSTFIWXOL-UHFFFAOYSA-N
XLogP3.92
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid (CID 894375) is 4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid is O=C(O)CCc1ccc(-c2cccs2)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid?
The InChIKey is RISAHTSTFIWXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c20-17(21)10-8-14-7-9-15(16-2-1-11-24-16)19(14)13-5-3-12(4-6-13)18(22)23/h1-7,9,11H,8,10H2,(H,20,21)(H,22,23).
What are the key properties of 4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid?
4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid has a molecular weight of 341.39 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 894375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).