1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrobromide

2.1.2 InChI

InChI=1S/C20H20FNO3S.BrH/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;/h2-5,10,13,19H,6-9,11H2,1H3;1H

2.1.3 InChI Key

AOMDYJTUFSZDBZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4.Br

2.2 Other Identifiers

2.2.1 UNII

4XFT5Y771R

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1060616-79-6

2. 4xft5y771r

3. [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4h-thieno[3,2-c]pyridin-2-yl] Acetate;hydrobromide

4. Ethanone, 2-(2-(acetyloxy)-6,7-dihydrothieno(3,2-c)pyridin-5(4h)-yl)-1-cyclopropyl-2-(2-fluorophenyl)-, Hydrobromide (1:1)

5. Unii-4xft5y771r

6. Schembl12500563

7. Akos015896238

8. Prasugrel Hydrobromide [who-dd]

2.4 Create Date

2008-12-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₁BrFNO₃S
Molecular Weight	454.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	453.04096 g/mol
Monoisotopic Mass	453.04096 g/mol
Topological Polar Surface Area	74.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	555
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Prasugrel Hydrobromide