Ticlopidine S-oxide (CHEM022002)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:17:44 UTC
Update Date2016-11-09 01:17:24 UTC
Accession NumberCHEM022002
Identification
Common NameTiclopidine S-oxide
ClassSmall Molecule
DescriptionTiclopidine S-oxide is only found in individuals that have used or taken Ticlopidine. Ticlopidine S-oxide is a metabolite of Ticlopidine. Ticlopidine s-oxide belongs to the family of Thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring.
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H14ClNOS
Average Molecular Mass279.785 g/mol
Monoisotopic Mass279.048 g/mol
CAS Registry NumberNot Available
IUPAC Name5-[(2-chlorophenyl)methyl]-1H,4H,5H,6H,7H-thieno[3,2-c]pyridin-1-ium-1-olate
Traditional Name5-[(2-chlorophenyl)methyl]-4H,6H,7H-thieno[3,2-c]pyridin-1-ium-1-olate
SMILES[O-][S+]1C=CC2=C1CCN(CC1=CC=CC=C1Cl)C2
InChI IdentifierInChI=1S/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-18(14)17/h1-4,6,8H,5,7,9-10H2
InChI KeySSVDYGNPKZJQKO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThienopyridines
Sub ClassNot Available
Direct ParentThienopyridines
Alternative Parents
Substituents
  • Thienopyridine
  • Benzylamine
  • Phenylmethylamine
  • Chlorobenzene
  • Halobenzene
  • Aralkylamine
  • Aryl chloride
  • Benzenoid
  • Thiophene sulfoxide
  • Aryl halide
  • Monocyclic benzene moiety
  • Tertiary aliphatic amine
  • Tertiary amine
  • Sulfoxide
  • Sulfinyl compound
  • Azacycle
  • Organic oxide
  • Organochloride
  • Organohalogen compound
  • Amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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 Solubility1.8 g/LALOGPS
logP1.89ALOGPS
logP1.31ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)6.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.55 m³·mol⁻¹ChemAxon
Polarizability28.78 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-2930000000-27e42aed5a892832417eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0190000000-d52b3f2f72041caa1292Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0980000000-0cc4267db01ffeb75d90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1930000000-05de122866c0beb2c07dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-56c13a14576aff2d86cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1190000000-8b4be0e7a5535abc0454Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0229-9410000000-492ea77cc500464b798cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-46777fd469f15c707d24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-9070000000-413e5a2dd9b54c6f6becSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-c2fa753da65a4bac80a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-9aa2649573cbebfa7fcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-0790000000-c2d27348e68644f51327Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-2910000000-6382b9310e4c61b9437aSpectrum
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 IDHMDB0013925
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 ID35032778
ChEBI IDNot Available
PubChem Compound ID131750720
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available