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Prasugrel
CAS: 150322-43-3 | C20H20FNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
150322-43-3
Molecular Formula:
C20H20FNO3S
Molecular Mass:
373.45 g/mol
Names and Synonyms:
Prasugrel
Ethanone, 2-[2-(acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)-
Thieno[3,2-c]pyridine, ethanone deriv.
2-[2-(Acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CS 747
Prasugrel
2-Acetoxy-5-(α-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
LY 640315
Effient free base
2-Acetoxy-5-(α-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno-[3,2-c]pyridine
[5-[2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
Identifiers:
SMILES:
CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChI:
InChI=1S/C20H20FNO3S/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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.45 g/mol | CAS Common Chemistry |
| 373.44900000000007 g/mol | RDKit | |
| 373.11479271999997 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1SC2=C(C1)CN(CC2)C(C(=O)C3CC3)C=4C=CC=CC4F)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H20FNO3S/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 | CAS Common Chemistry |
| InChI Key | InChIKey=DTGLZDAWLRGWQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Prasugrel | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 3.8910000000000036 | RDKit |
| Molar Refractivity | 96.61400000000005 | RDKit |
