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

• ChemBase ID: 250922
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCOCC1)c1c(s2)CC(CC1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)[nH]c(n1)CN1CCOCC1
• InChI: InChI=1S/C16H21N3O2S/c1-10-2-3-11-12(8-10)22-16-14(11)15(20)17-13(18-16)9-19-4-6-21-7-5-19/h10H,2-9H2,1H3,(H,17,18,20)
• InChIKey: HVQPGIBDTGOAMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-5-(morpholin-4-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-methyl-5-(morpholin-4-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 11-methyl-5-(morpholin-4-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

Database IDs

• MDL Number: MFCD03983298
• PubChem SID: 164306832
• PubChem CID: 3592690

CALCULATED PROPERTIES

• Acid pKa: 9.279277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.25471
• LogD (pH = 7.4): 2.2595825
• Log P: 2.264589
• Molar Refractivity: 88.128 cm^3
• Polarizability: 32.71165 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.962

Product Information

• Purity: 95%