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

• ChemBase ID: 231660
• Molecular Formular: C14H18N2O2S2
• Molecular Mass: 310.43492
• Monoisotopic Mass: 310.08096983
• SMILES: c12c(nc(n(c1=O)CCCOC)S)sc1c2CCCC1
• Canonical SMILES: COCCCn1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C14H18N2O2S2/c1-18-8-4-7-16-13(17)11-9-5-2-3-6-10(9)20-12(11)15-14(16)19/h2-8H2,1H3,(H,15,19)
• InChIKey: XCYLWUWLERJBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxypropyl)-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-(3-methoxypropyl)-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-3-(3-methoxy-propyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03978461
• PubChem SID: 164287570
• PubChem CID: 2431987

CALCULATED PROPERTIES

• Acid pKa: 6.458274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.487283
• LogD (pH = 7.4): 2.75213
• Log P: 3.528144
• Molar Refractivity: 85.1498 cm^3
• Polarizability: 31.324429 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.992

Product Information

• Purity: 95%