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

• ChemBase ID: 232917
• Molecular Formular: C15H18ClN3OS
• Molecular Mass: 323.84092
• Monoisotopic Mass: 323.08591089
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)CN1CCOCC1
• Canonical SMILES: Clc1nc(CN2CCOCC2)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C15H18ClN3OS/c16-14-13-10-3-1-2-4-11(10)21-15(13)18-12(17-14)9-19-5-7-20-8-6-19/h1-9H2
• InChIKey: GBQPMFKNZHFRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03949015
• PubChem SID: 164288827
• PubChem CID: 2341153

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7604558
• LogD (pH = 7.4): 3.7664611
• Log P: 3.7665381
• Molar Refractivity: 86.4293 cm^3
• Polarizability: 33.195404 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.936

Product Information

• Purity: 95%