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Record Information
Version3.6
Creation Date2012-09-06 15:00:28 UTC
Update Date2017-08-16 08:36:33 UTC
HMDB IDHMDB0013923
Secondary Accession Numbers
  • HMDB13923
Metabolite Identification
Common Name2-Oxoticlopidine
Description2-Oxoticlopidine is only found in individuals that have used or taken Ticlopidine. 2-Oxoticlopidine is a metabolite of Ticlopidine. 2-oxoticlopidine belongs to the family of Thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring.
Structure
Thumb
Synonyms
ValueSource
5-(2-Chlorobenzyl)-5,6,7,7a-tetrahydro-4H-thieno(3,2-C)pyridine-2-one HCLMeSH
Chemical FormulaC14H14ClNOS
Average Molecular Weight279.785
Monoisotopic Molecular Weight279.048462472
IUPAC Name5-[(2-chlorophenyl)methyl]-2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one
Traditional Name5-[(2-chlorophenyl)methyl]-4H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC=C1CN1CCC2SC(=O)C=C2C1
InChI Identifier
InChI=1S/C14H14ClNOS/c15-12-4-2-1-3-10(12)8-16-6-5-13-11(9-16)7-14(17)18-13/h1-4,7,13H,5-6,8-9H2
InChI KeyDJZQIXWGIZIETJ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPiperidines
Direct ParentN-benzylpiperidines
Alternative Parents
Substituents
  • N-benzylpiperidine
  • Thienopyridine
  • Phenylmethylamine
  • Benzylamine
  • Halobenzene
  • Chlorobenzene
  • Aralkylamine
  • Benzenoid
  • Aryl chloride
  • Monocyclic benzene moiety
  • Aryl halide
  • Carbothioic s-lactone
  • 2,5-dihydrothiophene
  • Tertiary aliphatic amine
  • Thiocarboxylic acid ester
  • Tertiary amine
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Thiocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organohalogen compound
  • Organochloride
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
  • Endogenous
Biofunction
  • Waste products
Application
  • Pharmaceutical, waste
Cellular locations
  • Extracellular
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.065 mg/mLALOGPS
logP3.02ALOGPS
logP2.8ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)8.38ChemAxon
pKa (Strongest Basic)6.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity77.41 m3·mol-1ChemAxon
Polarizability28.68 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry details
UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00092
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID118335
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB0013923
METLIN IDNot Available
PubChem Compound134227
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available