3-phenylthiophene-2-carbaldehyde

• ChemBase ID: 176664
• Molecular Formular: C11H8OS
• Molecular Mass: 188.24562
• Monoisotopic Mass: 188.02958588
• SMILES: c1cc(c(s1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1sccc1c1ccccc1
• InChI: InChI=1S/C11H8OS/c12-8-11-10(6-7-13-11)9-4-2-1-3-5-9/h1-8H
• InChIKey: BUHSFOAXGMMUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylthiophene-2-carbaldehyde
• IUPAC Traditional name: 3-phenylthiophene-2-carbaldehyde
• Synonyms: 2-Formyl-3-phenylthiophene; 3-Phenyl-2-thiophenecarboxaldehyde

Database IDs

• CAS Number: 26170-85-4
• PubChem SID: 164232574
• PubChem CID: 818847

CALCULATED PROPERTIES

• Log P: 3.2458549
• Molar Refractivity: 54.6681 cm^3
• Polarizability: 21.863022 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2458549
• LogD (pH = 7.4): 3.2458549

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - P337045

An intermediate in the preparation of PARP inhibitors.

REFERENCES

• Eliasson, M., et al.: Nature Med., 3, 1089 (1997)
• Pieper, A., et al.: Trends Pharmacol. Sci., 20, 171 (1997)