Ethyl Acetate → Chloride

HRID 107357Notes

Reaction equation

HRID 107357 reaction equation
[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH3:42].[Cl:28][CH2:29][C:30](=[O:31])[c:32]1[s:33][cH:34][cH:35][cH:36]1.[N:1]12[CH2:2][CH:3]([NH:9][C:10]([O:11][CH:12]([c:13]3[cH:14][c:15]([F:19])[cH:16][cH:17][cH:18]3)[c:20]3[cH:21][c:22]([F:26])[cH:23][cH:24][cH:25]3)=[S:27])[CH:4]([CH2:5][CH2:6]1)[CH2:7][CH2:8]2>>[Cl-:28].[N+:1]12([CH2:29][C:30](=[O:31])[c:32]3[s:33][cH:34][cH:35][cH:36]3)[CH2:2][CH:3]([NH:9][C:10]([O:11][CH:12]([c:13]3[cH:14][c:15]([F:19])[cH:16][cH:17][cH:18]3)[c:20]3[cH:21][c:22]([F:26])[cH:23][cH:24][cH:25]3)=[S:27])[CH:4]([CH2:5][CH2:6]1)[CH2:7][CH2:8]2

Participants

5

Reactant 3

HCID 8857Ethyl AcetateHCID 27579252-(Chloroacetyl)thiopheneHCID 89106399O-[bis(3-fluorophenyl)methyl] N-(1-azabicyclo[2.2.2]octan-3-yl)carbamothioate

Product 2

HCID 312ChlorideHCID 77895552O-[bis(3-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamothioate

Sources & evidence

ORD record
ord-085a93c1170a411295e1cdcde90f51d7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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