Ethanol → Diethyl 2-dimethylamino-5-(4-phenylbenzylthio)-2,4-hexadienedioate

HRID 208852

Reaction equation

HRID 208852 reaction equation
[B-:24]([F:25])([F:26])([F:27])[F:28].[CH3:1][N:2]([CH3:3])[C:4](=[CH:5][CH:6]=[C:7]([c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[C:14]([O:15][CH2:16][CH3:17])=[O:18])[C:19]([O:20][CH2:21][CH3:22])=[S:23].[CH3:29][N:30]([C:31](=[CH:32][CH:33]=[N+:34]([CH3:35])[CH3:36])[C:37](=[O:38])[O:39][CH2:40][CH3:41])[CH3:42].[CH3:63][CH2:64][OH:65].[c:43]1(-[c:49]2[cH:50][cH:51][c:52]([CH2:53][S:54][CH2:55][C:56](=[O:57])[O:58][CH2:59][CH3:60])[cH:61][cH:62]2)[cH:44][cH:45][cH:46][cH:47][cH:48]1>>[CH3:29][N:30]([C:31](=[CH:32][CH:33]=[C:55]([S:54][CH2:53][c:52]1[cH:51][cH:50][c:49](-[c:43]2[cH:44][cH:45][cH:46][cH:47][cH:48]2)[cH:62][cH:61]1)[C:56](=[O:57])[O:58][CH2:59][CH3:60])[C:37](=[O:38])[O:39][CH2:40][CH3:41])[CH3:42]

Participants

6

Reactant 5

HCID 702EthanolHCID 26255TetrafluoroborateHCID 54328963Ethyl (4-phenylbenzylthio)acetateHCID 86743576[3-(Dimethylamino)-4-ethoxy-4-oxobut-2-enylidene]-dimethylazaniumHCID 86743580Diethyl 2-dimethylamino-5-phenylthio-2,4-hexadienedioate

Product 1

HCID 53850243Diethyl 2-dimethylamino-5-(4-phenylbenzylthio)-2,4-hexadienedioate

Sources & evidence

ORD record
ord-bde2b039254f47eda60b0b5fdd9e5189
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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