Acetate → 5-(3,3-Dimethyl-but-1-ynyl)-3-[2-(ethoxy-methyl-phosphinoyl)-ethylamino]-thiophene-2-carboxylic acid methyl ester

HRID 2325152Notes

Reaction equation

HRID 2325152 reaction equation
[C:63](=[O:64])([O-:65])[O-:66].[CH2:69]([CH3:70])[O:71][P:72](=[O:73])([CH3:74])[CH2:75][CH2:76][NH2:77].[CH3:1][O:2][C:3](=[O:4])[c:5]1[s:6][c:7]([C:11]#[C:12][C:13]([CH3:14])([CH3:15])[CH3:16])[cH:8][c:9]1[I:10].[CH3:78][c:79]1[cH:80][cH:81][cH:82][cH:83][cH:84]1.[Cs+:67].[Cs+:68].[O-:86][C:87]([CH3:88])=[O:89].[O-:90][C:91]([CH3:92])=[O:93].[Pd+2:85].[cH:17]1[cH:18][cH:19][c:20]([P:21]([c:22]2[cH:23][cH:24][c:25]3[c:26]([cH:27][cH:28][cH:29][cH:30]3)[c:31]2-[c:32]2[c:33]3[c:34]([cH:35][cH:36][cH:37][cH:38]3)[cH:39][cH:40][c:41]2[P:42]([c:43]2[cH:44][cH:45][cH:46][cH:47][cH:48]2)[c:49]2[cH:50][cH:51][cH:52][cH:53][cH:54]2)[c:55]2[cH:56][cH:57][cH:58][cH:59][cH:60]2)[cH:61][cH:62]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[s:6][c:7]([C:11]#[C:12][C:13]([CH3:14])([CH3:15])[CH3:16])[cH:8][c:9]1[NH:77][CH2:76][CH2:75][P:72]([O:71][CH2:69][CH3:70])(=[O:73])[CH3:74]

Participants

9

Reactant 8

HCID 175Acetate2×HCID 1140TolueneHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 634876Binap, (A+-)-HCID 581139365-(3,3-Dimethyl-but-1-ynyl)-3-iodo-thiophene-2-carboxylic acid methyl esterHCID 85676205Ethyl (2-aminoethyl)(methyl)phosphinate

Product 1

HCID 670343375-(3,3-Dimethyl-but-1-ynyl)-3-[2-(ethoxy-methyl-phosphinoyl)-ethylamino]-thiophene-2-carboxylic acid methyl ester

Sources & evidence

ORD record
ord-b2ab2c3dd9f043d3b83fbe53c440fc29
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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