5-hydroxy-10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2λ4-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

• ChemBase ID: 171250
• Molecular Formular: C21H25N3O4S
• Molecular Mass: 415.5059
• Monoisotopic Mass: 415.1565773
• SMILES: N1=C(c2c(S(=O)c3c1ccc(c3)O)cccc2)N1CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)C1=Nc2ccc(cc2S(=O)c2c1cccc2)O
• InChI: InChI=1S/C21H25N3O4S/c25-12-14-28-13-11-23-7-9-24(10-8-23)21-17-3-1-2-4-19(17)29(27)20-15-16(26)5-6-18(20)22-21/h1-6,15,25-26H,7-14H2
• InChIKey: PUDUSSVBGMRCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2λ^4-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
• IUPAC Traditional name: 5-hydroxy-10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2λ^4-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
• Synonyms: 11-[4-[2-(2-Hydroxyethoxy)ethyl]-1-piperazinyl]dibenzo[b,f][1,4]thiazepin-7-ol S-Oxide; 7-Hydroxy Quetiapine S-Oxide

Database IDs

• CAS Number: 1185170-04-0
• PubChem SID: 164227160
• PubChem CID: 46781892

CALCULATED PROPERTIES

• Acid pKa: 8.26414
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.102579
• LogD (pH = 7.4): 0.9105506
• Log P: 0.8934634
• Molar Refractivity: 117.438 cm^3
• Polarizability: 44.079227 Å^3
• Polar Surface Area: 85.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H953220

An impurity of Quetiapine.