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

• ChemBase ID: 115221
• Molecular Formular: C9H12N2OS2
• Molecular Mass: 228.33438
• Monoisotopic Mass: 228.03910501
• SMILES: c12c(=O)n(c(nc1CC(S2)C)S)CC
• Canonical SMILES: CCn1c(S)nc2c(c1=O)SC(C2)C
• InChI: InChI=1S/C9H12N2OS2/c1-3-11-8(12)7-6(10-9(11)13)4-5(2)14-7/h5H,3-4H2,1-2H3,(H,10,13)
• InChIKey: JPYCWPSSUPBOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986412
• PubChem SID: 162100051
• PubChem CID: 44116697

CALCULATED PROPERTIES

• Acid pKa: 6.6821556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6291264
• LogD (pH = 7.4): 0.9993227
• Log P: 1.6547294
• Molar Refractivity: 63.4928 cm^3
• Polarizability: 23.729404 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.581

Product Information

• Purity: 95+%