2-{[(2-aminoethyl)sulfanyl]methyl}-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 124511
• Molecular Formular: C11H15N3OS2
• Molecular Mass: 269.3863
• Monoisotopic Mass: 269.06565412
• SMILES: c12c(c(=O)[nH]c(n1)CSCCN)c(c(s2)C)C
• Canonical SMILES: NCCSCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C11H15N3OS2/c1-6-7(2)17-11-9(6)10(15)13-8(14-11)5-16-4-3-12/h3-5,12H2,1-2H3,(H,13,14,15)
• InChIKey: RWALRFCXIWMKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-aminoethyl)sulfanyl]methyl}-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-{[(2-aminoethyl)sulfanyl]methyl}-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(((2-aminoethyl)thio)methyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• PubChem SID: 162218864
• PubChem CID: 43156210

CALCULATED PROPERTIES

• Acid pKa: 9.198546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5613134
• LogD (pH = 7.4): -0.70499647
• Log P: 0.7837024
• Molar Refractivity: 74.3863 cm^3
• Polarizability: 27.325626 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true