3-benzyl-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 230395
• Molecular Formular: C15H14N2OS2
• Molecular Mass: 302.41446
• Monoisotopic Mass: 302.05475508
• SMILES: n1(c(=O)c2c(nc1S)sc(c2C)C)Cc1ccccc1
• Canonical SMILES: Sc1nc2sc(c(c2c(=O)n1Cc1ccccc1)C)C
• InChI: InChI=1S/C15H14N2OS2/c1-9-10(2)20-13-12(9)14(18)17(15(19)16-13)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,19)
• InChIKey: GUKGRFQNMDQCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-benzyl-5,6-dimethyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Benzyl-2-mercapto-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 59898-63-4
• MDL Number: MFCD02243255
• PubChem SID: 164286305
• PubChem CID: 700118

CALCULATED PROPERTIES

• Acid pKa: 6.463278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7736344
• LogD (pH = 7.4): 4.0406413
• Log P: 4.8142214
• Molar Refractivity: 86.5307 cm^3
• Polarizability: 31.701492 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.857

Product Information

• Purity: 95%