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

C18H17NO2S — CID 3654599

IUPAC3-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIInChI=1S/C18H17NO2S/c1-13-4-6-14(7-5-13)19-15(9-11-18(20)21)8-10-16(19)17-3-2-12-22-17/h2-8,10,12H,9,11H2,1H3,(H,20,21)
InChIKeyGPCKZFBQUKPEKX-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.53
Rot. Bonds5

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

3-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 3654599) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID3654599
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name3-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIInChI=1S/C18H17NO2S/c1-13-4-6-14(7-5-13)19-15(9-11-18(20)21)8-10-16(19)17-3-2-12-22-17/h2-8,10,12H,9,11H2,1H3,(H,20,21)
InChIKeyGPCKZFBQUKPEKX-UHFFFAOYSA-N
XLogP4.53
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-Phenyl-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid
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3-[1-(2-phenylethyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
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3-[1-[3-(methoxycarbonyl)phenyl]-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 1317731
3-[1-(4-chloro-2-methylphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
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3-[1-(4-Acetylphenyl)-5-thiophen-2-yl-2-pyrrolyl]propanoic acid
CID 893928
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
4-[2-(2-Carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid
CID 894375
3-[1-(4-carbamoylphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 3654599) is 3-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is Cc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is GPCKZFBQUKPEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-13-4-6-14(7-5-13)19-15(9-11-18(20)21)8-10-16(19)17-3-2-12-22-17/h2-8,10,12H,9,11H2,1H3,(H,20,21).
What are the key properties of 3-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 311.41 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 3654599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).