5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid

C24H28FNO2S — CID 59202157

IUPAC5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCCc1ccc(-n2cccc2CCCc2ccc(C(=O)O)s2)c(F)c1
InChIInChI=1S/C24H28FNO2S/c1-2-3-4-5-8-18-12-14-22(21(25)17-18)26-16-7-10-19(26)9-6-11-20-13-15-23(29-20)24(27)28/h7,10,12-17H,2-6,8-9,11H2,1H3,(H,27,28)
InChIKeyAFJCMMCSXVPSCJ-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.67
Rot. Bonds11

About 5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid

5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 59202157) has the molecular formula C24H28FNO2S and a molecular weight of 413.56 g/mol. Its IUPAC name is 5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid
PubChem CID59202157
Molecular FormulaC24H28FNO2S
Molecular Weight413.56 g/mol
Exact Mass413.18
IUPAC Name5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCCc1ccc(-n2cccc2CCCc2ccc(C(=O)O)s2)c(F)c1
InChIInChI=1S/C24H28FNO2S/c1-2-3-4-5-8-18-12-14-22(21(25)17-18)26-16-7-10-19(26)9-6-11-20-13-15-23(29-20)24(27)28/h7,10,12-17H,2-6,8-9,11H2,1H3,(H,27,28)
InChIKeyAFJCMMCSXVPSCJ-UHFFFAOYSA-N
XLogP6.67
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic 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 5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid (CID 59202157) is 5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid is CCCCCCc1ccc(-n2cccc2CCCc2ccc(C(=O)O)s2)c(F)c1.
What is the InChIKey of 5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is AFJCMMCSXVPSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO2S/c1-2-3-4-5-8-18-12-14-22(21(25)17-18)26-16-7-10-19(26)9-6-11-20-13-15-23(29-20)24(27)28/h7,10,12-17H,2-6,8-9,11H2,1H3,(H,27,28).
What are the key properties of 5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 413.56 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(2-fluoro-4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59202157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).