Record Information
Version1.0
Creation Date2016-05-25 03:30:33 UTC
Update Date2016-10-28 10:04:18 UTC
Accession NumberCHEM021424
Identification
Common NameQuetiapine Sulfoxide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Suspected Compounds - Waste Water
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Sulfoxide metabolite (inactive)ChEMBL
Sulphoxide metabolite (inactive)Generator
Chemical FormulaC21H25N3O3S
Average Molecular Mass399.510 g/mol
Monoisotopic Mass399.162 g/mol
CAS Registry NumberNot Available
IUPAC Name10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2λ⁴-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
Traditional Name10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2λ⁴-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
SMILESOCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2S(=O)C2=CC=CC=C12
InChI IdentifierInChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
InChI KeyFXJNLPUSSHEDON-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dibenzothiazepines. Dibenzothiazepines are compounds containing a dibenzothiazepine moiety, which consists of two benzene connected by a thiazepine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazepines
Sub ClassDibenzothiazepines
Direct ParentDibenzothiazepines
Alternative Parents
Substituents
  • Dibenzothiazepine
  • N-alkylpiperazine
  • 1,4-diazinane
  • Piperazine
  • Benzenoid
  • Imidolactam
  • Sulfoxide
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Carboxylic acid amidine
  • Dialkyl ether
  • Ether
  • Amidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfinyl compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.89 g/LALOGPS
logP1.03ALOGPS
logP1.31ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)6.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area65.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity115.46 m³·mol⁻¹ChemAxon
Polarizability43.36 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-046s-8219000000-447902941cce0729e1e8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0004900000-c42f1ada4439647ef91aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1392000000-4d175721e5cee9496b57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052n-7379000000-f2c23c0a7247c562be04Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1029000000-7219acd8c4dbdd8983b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-2149000000-3f14e51b12405b11f37cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fu-9701000000-58e69aa9a5cdd12a517fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID10431050
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available