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: 233238
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCOCC1)c1c(s2)CCCC1
• Canonical SMILES: O=c1[nH]c(CN2CCOCC2)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C15H19N3O2S/c19-14-13-10-3-1-2-4-11(10)21-15(13)17-12(16-14)9-18-5-7-20-8-6-18/h1-9H2,(H,16,17,19)
• InChIKey: JYDWJEICQVGGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 20887-01-8
• MDL Number: MFCD01763014
• PubChem SID: 164289148
• PubChem CID: 210054

CALCULATED PROPERTIES

• Acid pKa: 9.279603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9675958
• LogD (pH = 7.4): 1.9725838
• Log P: 1.97757
• Molar Refractivity: 83.5794 cm^3
• Polarizability: 30.879316 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.443

Product Information

• Purity: 95%