Sodium ion → 2-Benzo[b]thiophen-5-yl-3-cyclopentyl-propionitrile

HRID 164504Notes

Reaction equation

HRID 164504 reaction equation
[C:15]([O:16][C:17](=[O:18])[NH:19][c:20]1[cH:21][cH:22][cH:23][c:24]([CH2:25][n:26]2[cH:27][cH:28][c:29]([NH:30][C:31](=[O:32])[CH:33]([c:34]3[cH:35][cH:36][c:43]([S:44]([CH3:45])(=[O:46])=[O:47])[c:48]([Cl:49])[cH:50]3)[CH2:37][CH:38]3[CH2:39][CH2:40][CH2:41][CH2:42]3)[n:51]2)[cH:52]1)([CH3:53])([CH3:54])[CH3:55].[CH2:61]([N+:62]([CH2:63][CH2:64][CH2:65][CH3:66])([CH2:67][CH2:68][CH2:69][CH3:70])[CH2:71][CH2:72][CH2:73][CH3:74])[CH2:75][CH2:76][CH3:77].[CH2:79]([Cl:80])[Cl:81].[Na+:14].[OH-:13].[OH2:78].[S:56]([O-:57])([OH:58])(=[O:59])=[O:60].[s:1]1[c:2]2[c:3]([cH:4][cH:5]1)[cH:6][c:7]([CH2:10][C:11]#[N:12])[cH:8][cH:9]2>>[s:1]1[c:2]2[c:3]([cH:4][cH:5]1)[cH:6][c:7]([CH:10]([C:11]#[N:12])[CH2:37][CH:38]1[CH2:39][CH2:40][CH2:41][CH2:42]1)[cH:8][cH:9]2

Participants

9

Reactant 8

HCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 6344DichloromethaneHCID 16028TetrabutylammoniumHCID 61778Sulfate, hydrogenHCID 20509997(Benzo[b]thiophen-5-yl)acetonitrileHCID 67190450tert-butyl N-[3-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate

Product 1

HCID 671896902-Benzo[b]thiophen-5-yl-3-cyclopentyl-propionitrile

Sources & evidence

ORD record
ord-0e2463592df043cdab9fd2b051f53d11
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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