11-methyl-4-(oxolan-2-ylmethyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 233735
• Molecular Formular: C16H20N2O2S2
• Molecular Mass: 336.4722
• Monoisotopic Mass: 336.09661989
• SMILES: c12c(nc(n(c1=O)CC1OCCC1)S)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)CC1CCCO1
• InChI: InChI=1S/C16H20N2O2S2/c1-9-4-5-11-12(7-9)22-14-13(11)15(19)18(16(21)17-14)8-10-3-2-6-20-10/h9-10H,2-8H2,1H3,(H,17,21)
• InChIKey: RGQKPVWWDPDHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-4-(oxolan-2-ylmethyl)-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: 11-methyl-4-(oxolan-2-ylmethyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 2-mercapto-7-methyl-3-(tetrahydrofuran-2-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD04621657
• PubChem SID: 164289645
• PubChem CID: 3439493

CALCULATED PROPERTIES

• Log P: 4.2207675
• Molar Refractivity: 92.0442 cm^3
• Polarizability: 34.27305 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.472047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1806755
• LogD (pH = 7.4): 3.4514909

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.675

Product Information

• Purity: 95%