2-chloro-1-{8-fluoro-2H,4H-thiochromeno[4,3-c]pyrazol-2-yl}ethan-1-one

• ChemBase ID: 96558
• Molecular Formular: C12H8ClFN2OS
• Molecular Mass: 282.7211232
• Monoisotopic Mass: 282.00298979
• SMILES: n1c2c(cn1C(=O)CCl)CSc1ccc(cc21)F
• Canonical SMILES: ClCC(=O)n1cc2c(n1)c1cc(F)ccc1SC2
• InChI: InChI=1S/C12H8ClFN2OS/c13-4-11(17)16-5-7-6-18-10-2-1-8(14)3-9(10)12(7)15-16/h1-3,5H,4,6H2
• InChIKey: ZTJGBVWEWUBIIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{8-fluoro-2H,4H-thiochromeno[4,3-c]pyrazol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{8-fluoro-4H-thiochromeno[4,3-c]pyrazol-2-yl}ethanone
• Synonyms: 2-chloro-1-(8-fluoro-2,4-dihydrobenzo[5,6]thiino[4,3-c]pyrazol-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD00728603
• PubChem SID: 162083207
• PubChem CID: 2781711

CALCULATED PROPERTIES

• Acid pKa: 15.023094
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5860267
• LogD (pH = 7.4): 2.586027
• Log P: 2.586027
• Molar Refractivity: 70.1122 cm^3
• Polarizability: 27.49492 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true