1-[3-amino-6-(thiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethan-1-one

• ChemBase ID: 101875
• Molecular Formular: C14H9F3N2OS2
• Molecular Mass: 342.3592696
• Monoisotopic Mass: 342.01083958
• SMILES: c12c(c(sc1nc(cc2C(F)(F)F)c1sccc1)C(=O)C)N
• Canonical SMILES: CC(=O)c1sc2c(c1N)c(cc(n2)c1cccs1)C(F)(F)F
• InChI: InChI=1S/C14H9F3N2OS2/c1-6(20)12-11(18)10-7(14(15,16)17)5-8(19-13(10)22-12)9-3-2-4-21-9/h2-5H,18H2,1H3
• InChIKey: IOIBZFRQAKDLMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-amino-6-(thiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-amino-6-(thiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone
• Synonyms: 1-[3-amino-6-(2-thienyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethan-1-one

Database IDs

• CAS Number: 285980-95-2
• MDL Number: MFCD00124737
• PubChem SID: 162089574
• PubChem CID: 661810

CALCULATED PROPERTIES

• Acid pKa: 15.317444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.198293
• LogD (pH = 7.4): 4.198293
• Log P: 4.198293
• Molar Refractivity: 79.7089 cm^3
• Polarizability: 30.535484 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%