5-{2-cyclopropyl-1-[3-fluoro(2H4)phenyl]-2-oxoethyl}-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate hydrochloride

• ChemBase ID: 169255
• Molecular Formular: C20H21ClFNO3S
• Molecular Mass: 409.9020432
• Monoisotopic Mass: 409.09147044
• SMILES: Cl.c1cc(cc(c1)C(N1CCc2c(C1)cc(s2)OC(=O)C)C(=O)C1CC1)F
• Canonical SMILES: CC(=O)Oc1sc2c(c1)CN(CC2)C(C(=O)C1CC1)c1cccc(c1)F.Cl
• InChI: InChI=1S/C20H20FNO3S.ClH/c1-12(23)25-18-10-15-11-22(8-7-17(15)26-18)19(20(24)13-5-6-13)14-3-2-4-16(21)9-14;/h2-4,9-10,13,19H,5-8,11H2,1H3;1H
• InChIKey: JMTYHLAGGLCFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-cyclopropyl-1-[3-fluoro(^2H₄)phenyl]-2-oxoethyl}-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate hydrochloride
• IUPAC Traditional name: 5-{2-cyclopropyl-1-[3-fluoro(^2H₄)phenyl]-2-oxoethyl}-4H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate hydrochloride
• Synonyms: 2-[1-[2-Cyclopropyl-1-(3-fluorophenyl-d4)-2-oxoethyl]-4-mercapto-3-piperidinylidene]acetic Acid Hydrochloride; m-Fluoroprasugrel-d4 Hydrochloride; 2-[2-(Acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(3-fluorophenyl-d4)ethanone Hydrochloride; m-Fluoro Prasugrel-d4 Hydrochloride

Database IDs

• PubChem SID: 162263387
• PubChem CID: 71316877

CALCULATED PROPERTIES

• Acid pKa: 15.329228
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9307685
• LogD (pH = 7.4): 4.2997265
• Log P: 4.3072057
• Molar Refractivity: 96.8121 cm^3
• Polarizability: 37.53167 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F595872

Labelled m-Fluoroprasugrel, a positional isomeric impurity of the antiplatelet agent, Prasugrel (P701150).