4-chloro-5,6-dimethyl-2-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)thieno[2,3-d]pyrimidine

• ChemBase ID: 234018
• Molecular Formular: C16H12ClF3N2S2
• Molecular Mass: 388.8580896
• Monoisotopic Mass: 388.00825273
• SMILES: c12c(sc(c2C)C)nc(nc1Cl)CSc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Clc1nc(CSc2cccc(c2)C(F)(F)F)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C16H12ClF3N2S2/c1-8-9(2)24-15-13(8)14(17)21-12(22-15)7-23-11-5-3-4-10(6-11)16(18,19)20/h3-6H,7H2,1-2H3
• InChIKey: IJJMZIQEQKWYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,6-dimethyl-2-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5,6-dimethyl-2-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)thieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-5,6-dimethyl-2-({[3-(trifluoromethyl)phenyl]thio}methyl)thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660705
• PubChem SID: 164289928
• PubChem CID: 3866839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.674667
• LogD (pH = 7.4): 6.674667
• Log P: 6.6746674
• Molar Refractivity: 94.9821 cm^3
• Polarizability: 35.10146 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.673

Product Information

• Purity: 95%