5-(1-benzothiophen-2-yl)-1H-indazole

• ChemBase ID: 813012
• Molecular Formular: C15H10N2S
• Molecular Mass: 250.3183
• Monoisotopic Mass: 250.05646933
• SMILES: c1n[nH]c2ccc(cc12)c1sc2c(c1)cccc2
• Canonical SMILES: c1ccc2c(c1)sc(c2)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C15H10N2S/c1-2-4-14-10(3-1)8-15(18-14)11-5-6-13-12(7-11)9-16-17-13/h1-9H,(H,16,17)
• InChIKey: ZVLIUJUEWWITKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzothiophen-2-yl)-1H-indazole
• IUPAC Traditional name: 5-(1-benzothiophen-2-yl)-1H-indazole
• Synonyms: 5-(BENZOTHIOPHEN-2-YL)-1H-INDAZOLE

Database IDs

• CAS Number: 885272-48-0

CALCULATED PROPERTIES

• Acid pKa: 11.761843
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8162444
• LogD (pH = 7.4): 3.8162453
• Log P: 3.816264
• Molar Refractivity: 74.3335 cm^3
• Polarizability: 31.970451 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%