Ethanol → 1-[[2,3,4,5-Tetrahydro-3-[[1-[(2-methyl-5-benzofuranyl)amino]-2-nitroethenyl]amino]-2-oxo-1H-1-benzazepin-1-yl]acetyl]pyrrolidine

HRID 1543387Notes

Reaction equation

HRID 1543387 reaction equation
[CH3:12][S:13][C:14](=[CH:15][N+:16](=[O:17])[O-:18])[S:19][CH3:20].[CH3:1][c:2]1[o:3][c:4]2[c:5]([cH:6]1)[cH:7][c:8]([NH2:11])[cH:9][cH:10]2.[CH3:21][CH2:22][N:23]([CH2:24][CH3:25])[CH2:26][CH3:27].[CH3:49][CH2:50][OH:51].[NH2:28][CH:29]1[C:30](=[O:48])[N:31]([CH2:40][C:41](=[O:42])[N:43]2[CH2:44][CH2:45][CH2:46][CH2:47]2)[c:32]2[c:33]([cH:36][cH:37][cH:38][cH:39]2)[CH2:34][CH2:35]1>>[CH3:1][c:2]1[o:3][c:4]2[c:5]([cH:6]1)[cH:7][c:8]([NH:11][C:14](=[CH:15][N+:16](=[O:17])[O-:18])[NH:28][CH:29]1[C:30](=[O:48])[N:31]([CH2:40][C:41](=[O:42])[N:43]3[CH2:44][CH2:45][CH2:46][CH2:47]3)[c:32]3[c:33]([cH:36][cH:37][cH:38][cH:39]3)[CH2:34][CH2:35]1)[cH:9][cH:10]2

Participants

6

Reactant 5

HCID 702EthanolHCID 8471TriethylamineHCID 836231,1-Bis(methylthio)-2-nitroethyleneHCID 31574842-Methyl-5-benzofuranamineHCID 186125531-[(3-amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-1-yl)acetyl]pyrrolidine

Product 1

HCID 700300431-[[2,3,4,5-Tetrahydro-3-[[1-[(2-methyl-5-benzofuranyl)amino]-2-nitroethenyl]amino]-2-oxo-1H-1-benzazepin-1-yl]acetyl]pyrrolidine

Sources & evidence

ORD record
ord-ee7afb58fda04df083a8b6f7359a6779
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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