Water → HCID 178512316, compound

HRID 2320374Notes

Reaction equation

HRID 2320374 reaction equation
[Br:36][CH2:37][c:38]1[cH:39][cH:40][cH:41][cH:42][cH:43]1.[C:48](#[N:49])[CH3:50].[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][NH:14][C:15](=[S:16])[c:17]2[cH:18][c:19]3[cH:20][cH:21][cH:22][n:23][c:24]3[cH:25][cH:26]2)[cH:27][cH:28]1.[CH3:29][c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1.[CH3:58][N:59]1[CH2:60][CH2:61][CH2:62][C:63]1=[O:64].[NH2:44][C:45]#[N:46].[OH2:47].[OH:51][C:52]([C:53]([F:54])([F:55])[F:56])=[O:57]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][NH:14][C:15]([c:17]2[cH:18][c:19]3[cH:20][cH:21][cH:22][n:23][c:24]3[cH:25][cH:26]2)=[N:46][C:45]#[N:44])[cH:27][cH:28]1

Participants

9

Reactant 8

HCID 962WaterHCID 1140TolueneHCID 6342AcetonitrileHCID 6422Trifluoroacetic acidHCID 7498Benzyl BromideHCID 9864CyanamideHCID 13387N-methyl-2-pyrrolidoneHCID 58875330HCID 58875330, compound

Product 1

HCID 178512316HCID 178512316, compound

Sources & evidence

ORD record
ord-80a1acba208c41c6812d8073ce683971
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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