5-(4-fluorobenzoyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine

• ChemBase ID: 240302
• Molecular Formular: C14H12FNOS
• Molecular Mass: 261.3145832
• Monoisotopic Mass: 261.06236323
• SMILES: N1(C(=O)c2ccc(cc2)F)Cc2c(scc2)CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C14H12FNOS/c15-12-3-1-10(2-4-12)14(17)16-7-5-13-11(9-16)6-8-18-13/h1-4,6,8H,5,7,9H2
• InChIKey: KVEXSAMNLYFZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorobenzoyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
• IUPAC Traditional name: 5-(4-fluorobenzoyl)-4H,6H,7H-thieno[3,2-c]pyridine
• Synonyms: 5-(4-fluorobenzoyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine

Database IDs

• MDL Number: MFCD09400429
• PubChem SID: 164296212
• PubChem CID: 17483412

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.091183
• LogD (pH = 7.4): 3.0911832
• Log P: 3.0911832
• Molar Refractivity: 70.0687 cm^3
• Polarizability: 25.887188 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.945

Product Information

• Purity: 95%