Acetone → tert-butyl 2-[3,5-dimethyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenoxy]acetate

HRID 1562684Notes

Reaction equation

HRID 1562684 reaction equation
[C:10]([CH3:11])([CH3:12])([CH3:13])[O:14][C:15]([NH:16][C:17](=[NH:18])[c:19]1[s:20][c:21]([S:42][CH3:43])[c:22]([S:24](=[O:25])(=[O:26])[c:27]2[cH:28][c:29](-[c:33]3[c:34]([CH3:41])[cH:35][c:36]([OH:40])[cH:37][c:38]3[CH3:39])[cH:30][cH:31][cH:32]2)[cH:23]1)=[O:44].[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH2:7][Br:8])=[O:9].[C:45](=[O:46])([O-:47])[O-:48].[CH3:51][C:52](=[O:53])[CH3:54].[K+:49].[K+:50]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH2:7][O:40][c:36]1[cH:35][c:34]([CH3:41])[c:33](-[c:29]2[cH:28][c:27]([S:24]([c:22]3[c:21]([S:42][CH3:43])[s:20][c:19]([C:17]([NH:16][C:15]([O:14][C:10]([CH3:11])([CH3:12])[CH3:13])=[O:44])=[NH:18])[cH:23]3)(=[O:25])=[O:26])[cH:32][cH:31][cH:30]2)[c:38]([CH3:39])[cH:37]1)=[O:9]

Participants

6

Reactant 5

HCID 180AcetoneHCID 813Potassium Cation2×HCID 19660Carbonate IonHCID 79177tert-Butyl bromoacetateHCID 145857620tert-butyl N-[4-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamate

Product 1

HCID 145857690tert-butyl 2-[3,5-dimethyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenoxy]acetate

Sources & evidence

ORD record
ord-74ec6937043b4e5abce6c2c8d3237350
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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