Metabolite Ticlopidine lactam analog (M8)
- Name
- Ticlopidine lactam analog (M8)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- GG3DOK0S6I
- CAS number
- Not Available
- Weight
- Average: 277.769
Monoisotopic: 277.032812408 - Chemical Formula
- C14H12ClNOS
- InChI Key
- KQQBLQBNIVSMLU-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H12ClNOS/c15-12-4-2-1-3-10(12)9-16-7-5-13-11(14(16)17)6-8-18-13/h1-4,6,8H,5,7,9H2
- IUPAC Name
- 5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-4-one
- SMILES
- ClC1=CC=CC=C1CN1CCC2=C(C=CS2)C1=O
- Reactions
- Ticlopidine Thienodihydropyridinium
- Thienodihydropyridinium Thienopyridinium
- Thienodihydropyridinium Ticlopidine lactam analog (M8)
- Ticlopidine Thienodihydropyridinium
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.52893 predictedDeepCCS 1.0 (2019) [M+H]+ 154.88693 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.98009 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 15294697
- ZINC
- ZINC000060068033
- Predicted Properties
Property Value Source Water Solubility 0.0212 mg/mL ALOGPS logP 3.49 ALOGPS logP 3.55 Chemaxon logS -4.1 ALOGPS pKa (Strongest Basic) -1.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 20.31 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 74.66 m3·mol-1 Chemaxon Polarizability 27.8 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