4-chloro-5,6-dimethyl-2-[(phenylsulfanyl)methyl]thieno[2,3-d]pyrimidine

• ChemBase ID: 232905
• Molecular Formular: C15H13ClN2S2
• Molecular Mass: 320.86012
• Monoisotopic Mass: 320.02086811
• SMILES: c12c(sc(c2C)C)nc(nc1Cl)CSc1ccccc1
• Canonical SMILES: Clc1nc(CSc2ccccc2)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H13ClN2S2/c1-9-10(2)20-15-13(9)14(16)17-12(18-15)8-19-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
• InChIKey: QMGYFDMQXHVRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,6-dimethyl-2-[(phenylsulfanyl)methyl]thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5,6-dimethyl-2-[(phenylsulfanyl)methyl]thieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-5,6-dimethyl-2-[(phenylthio)methyl]thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06364956
• PubChem SID: 164288815
• PubChem CID: 2565956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7963433
• LogD (pH = 7.4): 5.7963433
• Log P: 5.7963433
• Molar Refractivity: 89.0084 cm^3
• Polarizability: 33.996964 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 4.692

Product Information

• Purity: 95%