2-{[(4-bromophenyl)sulfanyl]methyl}-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine

• ChemBase ID: 232907
• Molecular Formular: C15H12BrClN2S2
• Molecular Mass: 399.75618
• Monoisotopic Mass: 397.93138007
• SMILES: c12c(sc(c2C)C)nc(nc1Cl)CSc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)SCc1nc(Cl)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C15H12BrClN2S2/c1-8-9(2)21-15-13(8)14(17)18-12(19-15)7-20-11-5-3-10(16)4-6-11/h3-6H,7H2,1-2H3
• InChIKey: VBPCFSSPZAEORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06370795
• PubChem SID: 164288817
• PubChem CID: 2455018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.568089
• LogD (pH = 7.4): 6.568089
• Log P: 6.568089
• Molar Refractivity: 96.6312 cm^3
• Polarizability: 36.774563 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 5.611

Product Information

• Purity: 95%