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

• ChemBase ID: 237042
• Molecular Formular: C13H10N2OS2
• Molecular Mass: 274.3613
• Monoisotopic Mass: 274.02345495
• SMILES: n1(c(=O)c2c(nc1S)ccs2)Cc1ccccc1
• Canonical SMILES: Sc1nc2ccsc2c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C13H10N2OS2/c16-12-11-10(6-7-18-11)14-13(17)15(12)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,17)
• InChIKey: OPQCANYPSHWIDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-benzyl-2-sulfanylthieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-benzyl-2-mercaptothieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD02935447
• PubChem SID: 164292952
• PubChem CID: 2117383

CALCULATED PROPERTIES

• Acid pKa: 6.365106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5711436
• LogD (pH = 7.4): 2.7991781
• Log P: 3.6213825
• Molar Refractivity: 77.0574 cm^3
• Polarizability: 28.180302 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.909

Product Information

• Purity: 95%