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

• ChemBase ID: 123234
• Molecular Formular: C12H17N3OS2
• Molecular Mass: 283.41288
• Monoisotopic Mass: 283.08130418
• SMILES: c12c(c(=O)[nH]c(n1)CSCCN)cc(s2)C(C)C
• Canonical SMILES: NCCSCc1nc2sc(cc2c(=O)[nH]1)C(C)C
• InChI: InChI=1S/C12H17N3OS2/c1-7(2)9-5-8-11(16)14-10(6-17-4-3-13)15-12(8)18-9/h5,7H,3-4,6,13H2,1-2H3,(H,14,15,16)
• InChIKey: INSSFFDPTIRGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-aminoethyl)sulfanyl]methyl}-6-(propan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-{[(2-aminoethyl)sulfanyl]methyl}-6-isopropyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(((2-aminoethyl)thio)methyl)-6-isopropylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• PubChem SID: 162217587
• PubChem CID: 39000003

CALCULATED PROPERTIES

• Acid pKa: 9.220208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3439987
• LogD (pH = 7.4): -0.4925895
• Log P: 1.0138798
• Molar Refractivity: 78.3407 cm^3
• Polarizability: 29.241203 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true