Toluene → Tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

HRID 2310586

Reaction equation

HRID 2310586 reaction equation
[C:1]([CH3:2])(=[O:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][S:9][c:10]2[c:11]([Cl:28])[cH:12][cH:13][c:14]3[c:20]2[CH2:19][CH2:18][N:17]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:16][CH2:15]3)[cH:29][cH:30]1.[C:31]([O:32][CH:36]([N:33]([CH3:34])[CH3:35])[N:37]([CH3:38])[CH3:39])([CH3:40])([CH3:41])[CH3:42].[CH3:43][c:44]1[cH:45][cH:46][cH:47][cH:48][cH:49]1>>[C:1]([CH:2]=[CH:36][N:37]([CH3:38])[CH3:39])(=[O:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][S:9][c:10]2[c:11]([Cl:28])[cH:12][cH:13][c:14]3[c:20]2[CH2:19][CH2:18][N:17]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:16][CH2:15]3)[cH:29][cH:30]1

Participants

4

Reactant 3

HCID 1140TolueneHCID 79885tert-Butoxy bis(dimethylamino)methaneHCID 576561896-(4-acetylbenzylthio)-3-tert-butoxycarbonyl-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepine

Product 1

HCID 66706905Tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

Sources & evidence

ORD record
ord-cbad47a5867f4879a9f046890a60d2f3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Linked notes

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