Tiaprofenic acid (CHEM016904)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:47:12 UTC
Update Date2016-11-09 01:15:29 UTC
Accession NumberCHEM016904
Identification
Common NameTiaprofenic acid
ClassSmall Molecule
DescriptionAn aromatic ketone that is thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group.
Contaminant Sources
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(5-Benzoyl-thiophen-2-yl)-propionic acidChEBI
2-(5-Benzyl-2-thienyl)propionsaeureChEBI
5-Benzoyl-alpha-methyl-2-thiopheneacetic acidChEBI
5-Benzoyl-alpha-methylthiophene-2-acetic acidChEBI
Acide tiaprofeniqueChEBI
Acido tiaprofenicoChEBI
Acidum tiaprofenicumChEBI
alpha-Methyl-5-benzoyl-2-thienylacetic acidChEBI
TiaprofensaeureChEBI
SurgamKegg
2-(5-Benzoyl-thiophen-2-yl)-propionateGenerator
5-Benzoyl-a-methyl-2-thiopheneacetateGenerator
5-Benzoyl-a-methyl-2-thiopheneacetic acidGenerator
5-Benzoyl-alpha-methyl-2-thiopheneacetateGenerator
5-Benzoyl-α-methyl-2-thiopheneacetateGenerator
5-Benzoyl-α-methyl-2-thiopheneacetic acidGenerator
5-Benzoyl-a-methylthiophene-2-acetateGenerator
5-Benzoyl-a-methylthiophene-2-acetic acidGenerator
5-Benzoyl-alpha-methylthiophene-2-acetateGenerator
5-Benzoyl-α-methylthiophene-2-acetateGenerator
5-Benzoyl-α-methylthiophene-2-acetic acidGenerator
a-Methyl-5-benzoyl-2-thienylacetateGenerator
a-Methyl-5-benzoyl-2-thienylacetic acidGenerator
alpha-Methyl-5-benzoyl-2-thienylacetateGenerator
Α-methyl-5-benzoyl-2-thienylacetateGenerator
Α-methyl-5-benzoyl-2-thienylacetic acidGenerator
TiaprofenateGenerator
FlanidHMDB
Novo-tiaprofenicHMDB
Novopharm brand OF tiaprofenic acidHMDB
Nu-pharm brand OF tiaprofenic acidHMDB
Apotex brand OF tiaprofenic acidHMDB
Florizel brand OF tiaprofenic acidHMDB
Nu-tiaprofenicHMDB
PMS-TiaprofenicHMDB
Pierre fabre brand OF tiaprofenic acidHMDB
Surgam saHMDB
Hoechst brand OF tiaprofenic acidHMDB
Tiaprofenic acid, calcium saltHMDB
Apo-tiaprofenicHMDB
Aventis brand OF tiaprofenic acidHMDB
Grünenthal brand OF tiaprofenic acidHMDB
Pharmascience brand OF tiaprofenic acidHMDB
Chemical FormulaC14H12O3S
Average Molecular Mass260.308 g/mol
Monoisotopic Mass260.051 g/mol
CAS Registry Number33005-95-7
IUPAC Name2-(5-benzoylthiophen-2-yl)propanoic acid
Traditional Nametiaprofenic acid
SMILESCC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)
InChI KeyGUHPRPJDBZHYCJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-phenylketones
Alternative Parents
Substituents
  • Aryl-phenylketone
  • Thiophene carboxylic acid or derivatives
  • Benzoyl
  • 2,5-disubstituted thiophene
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility0.032 g/LALOGPS
logP3.22ALOGPS
logP3.66ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.03ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.19 m³·mol⁻¹ChemAxon
Polarizability26.78 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0a4i-0940000000-af8bb733f12381a53b77Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0avi-9841000000-6fb4e6ade76555e66361Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0a5i-3910000000-04c8e1561815c7f17b73Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0a5i-3910000000-04c8e1561815c7f17b73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-1290000000-4ce6a76b25a3d1ea274fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1940000000-e88e22a1c68d10055499Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4900000000-a38f06fe68a7ee88e176Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0290000000-af1e36a58a2463253634Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-2590000000-dbee76c4fb0af7803d2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0209-9600000000-b93bd531d72f525db783Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0190000000-4f1c21443d308d90a750Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-0950000000-471acf2d473bc63acf2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvi-5900000000-3d36668b5e4c2ad9932dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0290000000-5f4a79f89b41db1b6891Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-3690000000-a8ca17657d6b336059d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-055r-4900000000-65cdb9866d1499986d32Spectrum
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 IDDB01600
HMDB IDHMDB0015538
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTiaprofenic_acid
Chemspider ID5269
ChEBI ID32221
PubChem Compound ID5468
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11169173
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19753743
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19821426
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21116781
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=2248025
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23231046
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=9799928