11-(oxolan-2-ylmethyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 233787
• Molecular Formular: C14H16N2O2S2
• Molecular Mass: 308.41904
• Monoisotopic Mass: 308.06531976
• SMILES: c12c(nc(n(c1=O)CC1OCCC1)S)sc1c2CCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCC3
• InChI: InChI=1S/C14H16N2O2S2/c17-13-11-9-4-1-5-10(9)20-12(11)15-14(19)16(13)7-8-3-2-6-18-8/h8H,1-7H2,(H,15,19)
• InChIKey: GBZXPGJDERPRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(oxolan-2-ylmethyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-(oxolan-2-ylmethyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 2-mercapto-3-(tetrahydrofuran-2-ylmethyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03944122
• PubChem SID: 164289697
• PubChem CID: 3681356

CALCULATED PROPERTIES

• Acid pKa: 6.408208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4432158
• LogD (pH = 7.4): 2.6877565
• Log P: 3.4891798
• Molar Refractivity: 82.8946 cm^3
• Polarizability: 30.60955 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.597

Product Information

• Purity: 95%