Hydrochloric Acid → Ethyl 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-ethylphenoxy]acetate

HRID 149345Notes

Reaction equation

HRID 149345 reaction equation
[C:19](=[O:20])([O-:21])[O-:22].[CH2:1]([CH3:2])[O:3][C:4]([CH2:5][O:6][c:7]1[c:8]([CH2:14][CH3:15])[cH:9][c:10]([SH:13])[cH:11][cH:12]1)=[O:16].[CH3:62][CH2:63][O:64][CH2:65][CH3:66].[Cl:25][c:26]1[cH:27][c:28]2[c:29]([s:30][c:31]([S:34](=[O:35])(=[O:36])[N:37]([CH2:38][CH2:39][O:40][S:41]([c:42]3[cH:43][cH:44][c:45]([CH3:46])[cH:47][cH:48]3)(=[O:49])=[O:50])[CH2:51][CH2:52][CH3:53])[c:32]2[CH3:33])[cH:54][cH:55]1.[ClH:56].[Cs+:23].[Cs+:24].[N:17]#[N:18].[O:57]=[CH:58][N:59]([CH3:60])[CH3:61]>>[CH2:1]([CH3:2])[O:3][C:4]([CH2:5][O:6][c:7]1[c:8]([CH2:14][CH3:15])[cH:9][c:10]([S:13][CH2:39][CH2:38][N:37]([S:34]([c:31]2[s:30][c:29]3[c:28]([cH:27][c:26]([Cl:25])[cH:55][cH:54]3)[c:32]2[CH3:33])(=[O:35])=[O:36])[CH2:51][CH2:52][CH3:53])[cH:11][cH:12]1)=[O:16]

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 947NitrogenHCID 3283Diethyl EtherHCID 6228DimethylformamideHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 57432010(4-Mercapto-2-ethyl-phenoxy)-acetic acid ethyl esterHCID 587132392-[(5-Chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate

Product 1

HCID 58713183Ethyl 2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-ethylphenoxy]acetate

Sources & evidence

ORD record
ord-5f5f433071a040e99edd75006e22e30b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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