Dimethyl Sulfoxide → benzyl N-[2-[3-hydroxy-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate

HRID 697703Notes

Reaction equation

HRID 697703 reaction equation
[CH2:22]([c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1)[O:29][C:30](=[O:31])[N:32]([CH3:33])[CH2:34][CH2:35][Cl:36].[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:8]2[S:9][c:10]3[c:11]([cH:17][cH:18][c:19]([CH3:21])[cH:20]3)[NH:12][C:13](=[O:16])[CH:14]2[OH:15])[cH:6][cH:7]1.[CH3:39][S:40]([CH3:41])=[O:42].[K+:38].[OH-:37]>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:8]2[S:9][c:10]3[c:11]([cH:17][cH:18][c:19]([CH3:21])[cH:20]3)[N:12]([CH2:35][CH2:34][N:32]([C:30]([O:29][CH2:22][c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)=[O:31])[CH3:33])[C:13](=[O:16])[CH:14]2[OH:15])[cH:6][cH:7]1

Participants

6

Reactant 5

HCID 679Dimethyl SulfoxideHCID 813Potassium CationHCID 961HydroxideHCID 13592063Benzyl (2-chloroethyl)methylcarbamateHCID 136527352,3-dihydro-3-hydroxy-8-methyl-2-(4-methylphenyl)-1,5-benzothiazepin-4(5H)-one

Product 1

HCID 23318060benzyl N-[2-[3-hydroxy-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate

Sources & evidence

ORD record
ord-b5c50982cff44002a9a3b3cced392d42
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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