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

C19H19NO2S — CID 893906

IUPAC3-[1-(2-phenylethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccs2)n1CCc1ccccc1
InChIInChI=1S/C19H19NO2S/c21-19(22)11-9-16-8-10-17(18-7-4-14-23-18)20(16)13-12-15-5-2-1-3-6-15/h1-8,10,14H,9,11-13H2,(H,21,22)
InChIKeyDHBAWOOZJVXOPU-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.48
Rot. Bonds7

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

3-[1-(2-phenylethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 893906) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-[1-(2-phenylethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-phenylethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID893906
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name3-[1-(2-phenylethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccs2)n1CCc1ccccc1
InChIInChI=1S/C19H19NO2S/c21-19(22)11-9-16-8-10-17(18-7-4-14-23-18)20(16)13-12-15-5-2-1-3-6-15/h1-8,10,14H,9,11-13H2,(H,21,22)
InChIKeyDHBAWOOZJVXOPU-UHFFFAOYSA-N
XLogP4.48
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-Phenyl-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid
CID 723168
3-[1-(3-Methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
CID 1317731
3-[1-(4-chloro-2-methylphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 707512
3-[1-(4-Acetylphenyl)-5-thiophen-2-yl-2-pyrrolyl]propanoic acid
CID 893928
7-Pyridin-3-yl-7-thiophen-2-yl-hept-6-enoic acid
CID 13285833
(Z)-7-(3-pyridyl)-7-(2-thienyl)-6-heptenoic acid
CID 13285834
(Z)-7-Pyridin-3-yl-7-thiophen-3-yl-hept-6-enoic acid
CID 13417286
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-(3-chloro-4-methylphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 707510
3-[1-isobutyl-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 894226

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-phenylethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-phenylethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 893906) is 3-[1-(2-phenylethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-phenylethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-phenylethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2cccs2)n1CCc1ccccc1.
What is the InChIKey of 3-[1-(2-phenylethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is DHBAWOOZJVXOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c21-19(22)11-9-16-8-10-17(18-7-4-14-23-18)20(16)13-12-15-5-2-1-3-6-15/h1-8,10,14H,9,11-13H2,(H,21,22).
What are the key properties of 3-[1-(2-phenylethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(2-phenylethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 325.43 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-phenylethyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 893906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).