Metabolite Thienopyridinium
- Name
- Thienopyridinium
- Description
- Not Available
- Structure
Structure for Thienopyridinium
- Synonyms
- Not Available
- UNII
- 55S159V58P
- CAS number
- Not Available
- Weight
- Average: 260.762
Monoisotopic: 260.030072754 - Chemical Formula
- C14H11ClNS
- InChI Key
- OQXLLGWEACZMFD-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H11ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-8,10H,9H2/q+1
- IUPAC Name
- 5-[(2-chlorophenyl)methyl]thieno[3,2-c]pyridin-5-ium
- SMILES
- ClC1=CC=CC=C1C[N+]1=CC2=C(SC=C2)C=C1
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0adi-5960000000-5dbca55dcea71a649775 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 156.1446 predictedDeepCCS 1.0 (2019) [M+H]+ 158.50262 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.59575 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 32697742
- ChEMBL
- CHEMBL3526248
- ZINC
- ZINC000039248203
- Predicted Properties
Property Value Source Water Solubility 0.00103 mg/mL ALOGPS logP -0.43 ALOGPS logP 0.017 Chemaxon logS -5.5 ALOGPS Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 3.88 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 72.81 m3·mol-1 Chemaxon Polarizability 26.77 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon