5-(2-cyclopropyl-2-oxo-1-phenylethyl)-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate hydrochloride

• ChemBase ID: 165589
• Molecular Formular: C20H22ClNO3S
• Molecular Mass: 391.91158
• Monoisotopic Mass: 391.10089225
• SMILES: Cl.c1cccc(c1)C(N1CCc2c(C1)cc(s2)OC(=O)C)C(=O)C1CC1
• Canonical SMILES: CC(=O)Oc1sc2c(c1)CN(CC2)C(C(=O)C1CC1)c1ccccc1.Cl
• InChI: InChI=1S/C20H21NO3S.ClH/c1-13(22)24-18-11-16-12-21(10-9-17(16)25-18)19(20(23)15-7-8-15)14-5-3-2-4-6-14;/h2-6,11,15,19H,7-10,12H2,1H3;1H
• InChIKey: DMTWJXFEUBBGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-cyclopropyl-2-oxo-1-phenylethyl)-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate hydrochloride
• IUPAC Traditional name: 5-(2-cyclopropyl-2-oxo-1-phenylethyl)-4H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate hydrochloride
• Synonyms: 2-[1-[2-Cyclopropyl-2-oxo-1-phenylethyl]-4-mercapto-3-piperidinylidene]acetic Acid Hydrochloride; Desfluoroprasugrel Hydrochloride; 2-[2-(Acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-phenylethanone Hydrochloride; Defluoro Prasugrel Hydrochloride

Database IDs

• PubChem SID: 162259722
• PubChem CID: 71315288

CALCULATED PROPERTIES

• Acid pKa: 16.151915
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.291907
• LogD (pH = 7.4): 4.1304936
• Log P: 4.164504
• Molar Refractivity: 96.5957 cm^3
• Polarizability: 37.80722 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D229075

Desfluoroprasugrel is a defluorinated impurity of the antiplatelet agent, Prasugrel (P701150).