2-(1H-1,3-benzodiazol-2-yl)-1-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 229164
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)c1sccc1
• Canonical SMILES: O=C(c1cccs1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H10N2OS/c16-11(12-6-3-7-17-12)8-13-14-9-4-1-2-5-10(9)15-13/h1-7H,8H2,(H,14,15)
• InChIKey: CJAQHQYQSUKLNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-1-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-1-(thiophen-2-yl)ethanone
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-1-thiophen-2-yl-ethanone

Database IDs

• MDL Number: MFCD03966861
• PubChem SID: 164285074
• PubChem CID: 2392257

CALCULATED PROPERTIES

• Acid pKa: 10.400164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9208415
• LogD (pH = 7.4): 2.9409149
• Log P: 2.9419177
• Molar Refractivity: 66.4603 cm^3
• Polarizability: 26.638437 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.548

Product Information

• Purity: 95%