3-ethyl-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 115218
• Molecular Formular: C8H10N2OS2
• Molecular Mass: 214.3078
• Monoisotopic Mass: 214.02345495
• SMILES: n1(c(=O)c2c(nc1S)CCS2)CC
• Canonical SMILES: CCn1c(S)nc2c(c1=O)SCC2
• InChI: InChI=1S/C8H10N2OS2/c1-2-10-7(11)6-5(3-4-13-6)9-8(10)12/h2-4H2,1H3,(H,9,12)
• InChIKey: QQLNKFOPPXXFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-ethyl-2-sulfanyl-6H,7H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-ethyl-2-mercapto-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD11986409
• PubChem SID: 162101390
• PubChem CID: 33676627

CALCULATED PROPERTIES

• Acid pKa: 6.643481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3140318
• LogD (pH = 7.4): 0.6647477
• Log P: 1.3419323
• Molar Refractivity: 59.0248 cm^3
• Polarizability: 21.892698 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.947

Product Information

• Purity: 95+%