3-chloro-11-methyl-5-(morpholin-4-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 232918
• Molecular Formular: C16H20ClN3OS
• Molecular Mass: 337.8675
• Monoisotopic Mass: 337.10156096
• SMILES: c12c(sc3c1CCC(C3)C)nc(nc2Cl)CN1CCOCC1
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(Cl)nc(n1)CN1CCOCC1
• InChI: InChI=1S/C16H20ClN3OS/c1-10-2-3-11-12(8-10)22-16-14(11)15(17)18-13(19-16)9-20-4-6-21-7-5-20/h10H,2-9H2,1H3
• InChIKey: XRQIROWKGMTAMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-11-methyl-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-11-methyl-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-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD04615270
• PubChem SID: 164288828
• PubChem CID: 3749971

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0684156
• LogD (pH = 7.4): 4.0743923
• Log P: 4.074469
• Molar Refractivity: 90.9779 cm^3
• Polarizability: 35.0311 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 3.455

Product Information

• Purity: 95%