Hydrochloric Acid → Tiafenacil

HRID 2149466Notes

Reaction equation

HRID 2149466 reaction equation
[C:13](=[O:14])([O-:15])[O-:16].[CH3:1][O:2][C:3]([CH2:4][CH2:5][NH:6][C:7]([CH:8]([CH3:9])[Cl:10])=[O:11])=[O:12].[CH3:42][C:43]#[N:44].[CH3:45][CH2:46][O:47][C:48](=[O:49])[CH3:50].[Cl:19][c:20]1[cH:21][c:22]([F:40])[c:23](-[n:27]2[c:28](=[O:39])[n:29]([CH3:38])[c:30]([C:34]([F:35])([F:36])[F:37])[cH:31][c:32]2=[O:33])[cH:24][c:25]1[SH:26].[ClH:41].[K+:17].[K+:18].[OH2:51]>>[CH3:1][O:2][C:3]([CH2:4][CH2:5][NH:6][C:7]([CH:8]([CH3:9])[S:26][c:25]1[c:20]([Cl:19])[cH:21][c:22]([F:40])[c:23](-[n:27]2[c:28](=[O:39])[n:29]([CH3:38])[c:30]([C:34]([F:35])([F:36])[F:37])[cH:31][c:32]2=[O:33])[cH:24]1)=[O:11])=[O:12]

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 813Potassium Cation2×HCID 962WaterHCID 6342AcetonitrileHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 186192703-(4-Chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dioneHCID 43665913Methyl 3-(2-Chloropropanamido)propanoate

Product 1

HCID 67295585Tiafenacil

Sources & evidence

ORD record
ord-68065ad5d64d4dcb97be2be8d8ff7bf5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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