4-(butan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 230386
• Molecular Formular: C14H18N2OS2
• Molecular Mass: 294.43552
• Monoisotopic Mass: 294.08605521
• SMILES: c12c(nc(n(c1=O)C(CC)C)S)sc1c2CCCC1
• Canonical SMILES: CCC(n1c(S)nc2c(c1=O)c1CCCCc1s2)C
• InChI: InChI=1S/C14H18N2OS2/c1-3-8(2)16-13(17)11-9-6-4-5-7-10(9)19-12(11)15-14(16)18/h8H,3-7H2,1-2H3,(H,15,18)
• InChIKey: FXYNFEMDQAPXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(sec-butyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-sec-Butyl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03653104
• PubChem SID: 164286296
• PubChem CID: 3825935

CALCULATED PROPERTIES

• Acid pKa: 6.4908266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7732153
• LogD (pH = 7.4): 4.052001
• Log P: 4.8110647
• Molar Refractivity: 82.9323 cm^3
• Polarizability: 30.602785 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.08

Product Information

• Purity: 95%