Water → N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide

HRID 1229420Notes

Reaction equation

HRID 1229420 reaction equation
[CH3:1][CH:2]1[C:3](=[O:19])[c:4]2[c:5]([cH:12][c:13]3[c:14]([cH:15]2)[O:16][CH2:17][O:18]3)[CH2:6][CH:7]([C:9](=[O:10])[OH:11])[S:8]1.[CH3:50][N:51]([CH3:52])[CH:53]=[O:54].[Cl:47][CH2:48][Cl:49].[NH2:20][c:21]1[cH:22][cH:23][c:24]([CH2:25][P:26]([O:27][CH2:28][CH3:29])([O:30][CH2:31][CH3:32])=[O:33])[cH:34][cH:35]1.[OH2:46].[OH:36][n:37]1[c:38]2[cH:39][cH:40][cH:41][cH:42][c:43]2[n:44][n:45]1>>[CH3:1][CH:2]1[C:3](=[O:19])[c:4]2[c:5]([cH:12][c:13]3[c:14]([cH:15]2)[O:16][CH2:17][O:18]3)[CH2:6][CH:7]([C:9](=[O:11])[NH:20][c:21]2[cH:22][cH:23][c:24]([CH2:25][P:26]([O:27][CH2:28][CH3:29])([O:30][CH2:31][CH3:32])=[O:33])[cH:34][cH:35]2)[S:8]1

Participants

7

Reactant 6

HCID 962WaterHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 757711-HydroxybenzotriazoleHCID 88358Diethyl p-aminobenzylphosphonateHCID 159224451,2,4,5-Tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid

Product 1

HCID 22048216N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide

Sources & evidence

ORD record
ord-d7172073c06d4836bbe61d30a6f23834
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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