4-chloro-2-[4-(difluoromethoxy)phenyl]-5,6-dimethylthieno[2,3-d]pyrimidine

• ChemBase ID: 241414
• Molecular Formular: C15H11ClF2N2OS
• Molecular Mass: 340.7754464
• Monoisotopic Mass: 340.0248681
• SMILES: c12c(c(nc(n1)c1ccc(OC(F)F)cc1)Cl)c(c(s2)C)C
• Canonical SMILES: FC(Oc1ccc(cc1)c1nc(Cl)c2c(n1)sc(c2C)C)F
• InChI: InChI=1S/C15H11ClF2N2OS/c1-7-8(2)22-14-11(7)12(16)19-13(20-14)9-3-5-10(6-4-9)21-15(17)18/h3-6,15H,1-2H3
• InChIKey: KNDNQPOMVPAUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[4-(difluoromethoxy)phenyl]-5,6-dimethylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-[4-(difluoromethoxy)phenyl]-5,6-dimethylthieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2-[4-(difluoromethoxy)phenyl]-5,6-dimethylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660733
• PubChem SID: 164297324
• PubChem CID: 4961603

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.252189
• LogD (pH = 7.4): 6.2521915
• Log P: 6.2521915
• Molar Refractivity: 93.8618 cm^3
• Polarizability: 31.80095 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 5.15

Product Information

• Purity: 95%