Acetone → 6,7-Dichlorothieno[3,4-b](1,5]benzoxazepine-10(9H)-one

HRID 1136201Notes

Reaction equation

HRID 1136201 reaction equation
[CH2:19]([O:20][c:21]1[c:22]([C:23]([Cl:24])=[O:25])[cH:26][s:27][cH:28]1)[CH3:29].[CH2:50]([Cl:51])[Cl:52].[CH3:53][CH2:54][N:55]([CH2:56][CH3:57])[CH2:58][CH3:59].[CH3:61][C:62](=[O:63])[CH3:64].[Cl:30][c:31]1[cH:32][c:33]([OH:49])[c:34]([NH:35][C:36](=[O:37])[c:38]2[cH:39][s:40][cH:41][c:42]2[O:43][CH2:44][CH3:45])[cH:46][c:47]1[Cl:48].[NH2:9][c:10]1[cH:11][c:12]([Cl:13])[c:14]([Cl:15])[cH:16][c:17]1[OH:18].[Na+:7].[Na+:8].[OH2:60].[S:1]([S:2]([O-:3])=[O:4])([O-:5])=[O:6]>>[Cl:30][c:31]1[cH:32][c:33]2[c:34]([cH:46][c:47]1[Cl:48])[NH:35][C:36](=[O:37])[c:38]1[cH:39][s:40][cH:41][c:42]1[O:49]2

Participants

10

Reactant 9

HCID 180AcetoneHCID 923Sodium ion2×HCID 962WaterHCID 1086DithioniteHCID 6344DichloromethaneHCID 8471TriethylamineHCID 30154152-Amino-4,5-dichlorophenolHCID 125737274-Ethoxy-3-thiophenecarbonyl chlorideHCID 213288054',5'-Dichloro-4-ethoxy-2'-hydroxy-3-thiophenecarboxanilide

Product 1

HCID 213288086,7-Dichlorothieno[3,4-b](1,5]benzoxazepine-10(9H)-one

Sources & evidence

ORD record
ord-1cc979febe2a4b249a032a13c9c8f318
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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