3-[2-(dimethylamino)ethyl]-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 259396
• Molecular Formular: C10H13N3OS2
• Molecular Mass: 255.35972
• Monoisotopic Mass: 255.05000405
• SMILES: n1(c(=O)c2c(nc1S)ccs2)CCN(C)C
• Canonical SMILES: CN(CCn1c(S)nc2c(c1=O)scc2)C
• InChI: InChI=1S/C10H13N3OS2/c1-12(2)4-5-13-9(14)8-7(3-6-16-8)11-10(13)15/h3,6H,4-5H2,1-2H3,(H,11,15)
• InChIKey: PIFSYBNBNGDCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041604
• PubChem SID: 164315306
• PubChem CID: 16768103

CALCULATED PROPERTIES

• Acid pKa: 6.3865943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5400137
• LogD (pH = 7.4): 1.4144293
• Log P: 1.3745656
• Molar Refractivity: 70.4639 cm^3
• Polarizability: 25.666569 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 0.929

Product Information

• Purity: 95%