4-(3-methoxypropyl)-5-sulfanyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 241159
• Molecular Formular: C13H16N2O2S3
• Molecular Mass: 328.47334
• Monoisotopic Mass: 328.03739076
• SMILES: c12c(nc(n(c1=O)CCCOC)S)sc1c2CCCS1
• Canonical SMILES: COCCCn1c(S)nc2c(c1=O)c1CCCSc1s2
• InChI: InChI=1S/C13H16N2O2S3/c1-17-6-3-5-15-11(16)9-8-4-2-7-19-12(8)20-10(9)14-13(15)18/h2-7H2,1H3,(H,14,18)
• InChIKey: DRSMBNVOEVCLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxypropyl)-5-sulfanyl-8,10-dithia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(3-methoxypropyl)-5-sulfanyl-8,10-dithia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 2-mercapto-3-(3-methoxypropyl)-6,7-dihydro-5H-thiopyrano[3',2':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06364470
• PubChem SID: 164297069
• PubChem CID: 2561752

CALCULATED PROPERTIES

• Acid pKa: 6.3357205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0643475
• LogD (pH = 7.4): 2.2819943
• Log P: 3.1183424
• Molar Refractivity: 87.6081 cm^3
• Polarizability: 32.63608 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.664

Product Information

• Purity: 95%