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

C18H16ClNO2S — CID 707510

IUPAC3-[1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1Cl
InChIInChI=1S/C18H16ClNO2S/c1-12-4-5-14(11-15(12)19)20-13(7-9-18(21)22)6-8-16(20)17-3-2-10-23-17/h2-6,8,10-11H,7,9H2,1H3,(H,21,22)
InChIKeyOUVQVVPQIMNLLD-UHFFFAOYSA-N
MW345.85 g/mol
LogP5.18
Rot. Bonds5

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

3-[1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 707510) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID707510
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC Name3-[1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1Cl
InChIInChI=1S/C18H16ClNO2S/c1-12-4-5-14(11-15(12)19)20-13(7-9-18(21)22)6-8-16(20)17-3-2-10-23-17/h2-6,8,10-11H,7,9H2,1H3,(H,21,22)
InChIKeyOUVQVVPQIMNLLD-UHFFFAOYSA-N
XLogP5.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 707510) is 3-[1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is Cc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1Cl.
What is the InChIKey of 3-[1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is OUVQVVPQIMNLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c1-12-4-5-14(11-15(12)19)20-13(7-9-18(21)22)6-8-16(20)17-3-2-10-23-17/h2-6,8,10-11H,7,9H2,1H3,(H,21,22).
What are the key properties of 3-[1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 345.85 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 707510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).