2-(morpholin-4-yl)-8-{8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-1,4-dihydroquinolin-4-one

• ChemBase ID: 71190
• Molecular Formular: C25H20N2O2S
• Molecular Mass: 412.5035
• Monoisotopic Mass: 412.12454889
• SMILES: [nH]1c(cc(=O)c2cccc(c12)c1c2c(c3c(s2)cccc3)ccc1)N1CCOCC1
• Canonical SMILES: O=c1cc([nH]c2c1cccc2c1cccc2c1sc1c2cccc1)N1CCOCC1
• InChI: InChI=1S/C25H20N2O2S/c28-21-15-23(27-11-13-29-14-12-27)26-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2,(H,26,28)
• InChIKey: XKKWDDMFTXIFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-8-{8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-(morpholin-4-yl)-8-{8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-1H-quinolin-4-one
• Synonyms: 8-Dibenzothiophen-4-yl-2-morpholin-4-yl-1H-quinolin-4-one

Database IDs

• PubChem SID: 162103586
• PubChem CID: 15950790

CALCULATED PROPERTIES

• Acid pKa: 11.794814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.604951
• LogD (pH = 7.4): 5.6638856
• Log P: 5.6646914
• Molar Refractivity: 131.8091 cm^3
• Polarizability: 49.27405 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false