ethyl 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-3H,4H-thieno[3,4-d]pyridazine-1-carboxylate

• ChemBase ID: 115178
• Molecular Formular: C16H12F3N3O4S
• Molecular Mass: 399.3443896
• Monoisotopic Mass: 399.05006154
• SMILES: c12c(c(nn(c1=O)c1ccc(OC(F)(F)F)cc1)C(=O)OCC)csc2N
• Canonical SMILES: CCOC(=O)c1nn(c2ccc(cc2)OC(F)(F)F)c(=O)c2c1csc2N
• InChI: InChI=1S/C16H12F3N3O4S/c1-2-25-15(24)12-10-7-27-13(20)11(10)14(23)22(21-12)8-3-5-9(6-4-8)26-16(17,18)19/h3-7H,2,20H2,1H3
• InChIKey: FEMWLOWGMUYRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-3H,4H-thieno[3,4-d]pyridazine-1-carboxylate
• IUPAC Traditional name: ethyl 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
• Synonyms: ethyl 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate

Database IDs

• MDL Number: MFCD11986402
• PubChem SID: 162100263
• PubChem CID: 33676606

CALCULATED PROPERTIES

• Acid pKa: 17.441036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.610922
• LogD (pH = 7.4): 4.610922
• Log P: 4.610922
• Molar Refractivity: 86.0196 cm^3
• Polarizability: 32.987827 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.35276

Product Information

• Purity: 95+%