5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid

C27H35FN2O2S — CID 67746465

IUPAC5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid
SMILESCCCCCCCCc1cnc(C2=C(CCCC)SC(C(=O)O)(c3ccccc3F)C2)nc1
InChIInChI=1S/C27H35FN2O2S/c1-3-5-7-8-9-10-13-20-18-29-25(30-19-20)21-17-27(26(31)32,33-24(21)16-6-4-2)22-14-11-12-15-23(22)28/h11-12,14-15,18-19H,3-10,13,16-17H2,1-2H3,(H,31,32)
InChIKeyZPFIHFSWKSYNDR-UHFFFAOYSA-N
MW470.65 g/mol
LogP7.54
Rot. Bonds13

About 5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid

5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid (PubChem CID 67746465) has the molecular formula C27H35FN2O2S and a molecular weight of 470.65 g/mol. Its IUPAC name is 5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid
PubChem CID67746465
Molecular FormulaC27H35FN2O2S
Molecular Weight470.65 g/mol
Exact Mass470.24
IUPAC Name5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid
SMILESCCCCCCCCc1cnc(C2=C(CCCC)SC(C(=O)O)(c3ccccc3F)C2)nc1
InChIInChI=1S/C27H35FN2O2S/c1-3-5-7-8-9-10-13-20-18-29-25(30-19-20)21-17-27(26(31)32,33-24(21)16-6-4-2)22-14-11-12-15-23(22)28/h11-12,14-15,18-19H,3-10,13,16-17H2,1-2H3,(H,31,32)
InChIKeyZPFIHFSWKSYNDR-UHFFFAOYSA-N
XLogP7.54
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-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-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid?
The IUPAC name of 5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid (CID 67746465) is 5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid.
What is the SMILES notation for 5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid?
The canonical SMILES for 5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid is CCCCCCCCc1cnc(C2=C(CCCC)SC(C(=O)O)(c3ccccc3F)C2)nc1.
What is the InChIKey of 5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid?
The InChIKey is ZPFIHFSWKSYNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O2S/c1-3-5-7-8-9-10-13-20-18-29-25(30-19-20)21-17-27(26(31)32,33-24(21)16-6-4-2)22-14-11-12-15-23(22)28/h11-12,14-15,18-19H,3-10,13,16-17H2,1-2H3,(H,31,32).
What are the key properties of 5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid?
5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid has a molecular weight of 470.65 g/mol, XLogP of 7.54, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid is sourced from PubChem (CID 67746465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).