3-chloro-5-(piperidin-1-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 232928
• Molecular Formular: C16H20ClN3S
• Molecular Mass: 321.8681
• Monoisotopic Mass: 321.10664634
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)CN1CCCCC1
• Canonical SMILES: Clc1nc(CN2CCCCC2)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C16H20ClN3S/c17-15-14-11-6-2-3-7-12(11)21-16(14)19-13(18-15)10-20-8-4-1-5-9-20/h1-10H2
• InChIKey: MMYZCUJNSIQILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(piperidin-1-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-chloro-5-(piperidin-1-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD04632065
• PubChem SID: 164288838
• PubChem CID: 2412394

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.386662
• LogD (pH = 7.4): 4.843979
• Log P: 4.8544426
• Molar Refractivity: 89.4968 cm^3
• Polarizability: 34.321903 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 4.216

Product Information

• Purity: 95%