1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C20H20FNO3S.C4H4O4/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;5-3(6)1-2-4(7)8/h2-5,10,13,19H,6-9,11H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-

2.1.3 InChI Key

YFTPSWAPYMNPMX-BTJKTKAUSA-L

2.1.4 Canonical SMILES

CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4.C(=CC(=O)[O-])C(=O)[O-]

2.1.5 Isomeric SMILES

CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4.C(=C\C(=O)[O-])\C(=O)[O-]

2.2 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₂FNO₇S-₂
Molecular Weight	487.5 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	487.11010138 g/mol
Monoisotopic Mass	487.11010138 g/mol
Topological Polar Surface Area	155 Å²
Heavy Atom Count	34
Formal Charge	-2
Complexity	663
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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Prasugrel Maleate

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