5-[2-(thiophen-2-yl)quinolin-4-yl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 231288
• Molecular Formular: C15H9N3OS2
• Molecular Mass: 311.38146
• Monoisotopic Mass: 311.01870392
• SMILES: c1(oc(nn1)S)c1cc(nc2c1cccc2)c1sccc1
• Canonical SMILES: Sc1nnc(o1)c1cc(nc2c1cccc2)c1cccs1
• InChI: InChI=1S/C15H9N3OS2/c20-15-18-17-14(19-15)10-8-12(13-6-3-7-21-13)16-11-5-2-1-4-9(10)11/h1-8H,(H,18,20)
• InChIKey: MDFLBIKCAUPZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(thiophen-2-yl)quinolin-4-yl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[2-(thiophen-2-yl)quinolin-4-yl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(2-Thiophen-2-yl-quinolin-4-yl)-[1,3,4]oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD03980958
• PubChem SID: 164287198
• PubChem CID: 2437297

CALCULATED PROPERTIES

• Acid pKa: 7.4396214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7200136
• LogD (pH = 7.4): 3.4577286
• Log P: 3.7247913
• Molar Refractivity: 95.1437 cm^3
• Polarizability: 35.061825 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.688

Product Information

• Purity: 95%