Ethanol → propan-2-yl 2-methyl-3-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]benzoate

HRID 1540937Notes

Reaction equation

HRID 1540937 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][C:8](=[NH:9])[c:10]1[s:11][c:12]([S:25][CH3:26])[c:13]([S:15](=[O:16])(=[O:17])[c:18]2[cH:19][c:20]([Br:24])[cH:21][cH:22][cH:23]2)[cH:14]1)=[O:27].[C:50](=[O:51])([O-:52])[O-:53].[CH3:136][c:137]1[cH:138][cH:139][cH:140][cH:141][cH:142]1.[CH3:56][CH2:57][OH:58].[CH:28]([CH3:29])([CH3:30])[O:31][C:32]([c:33]1[c:34]([CH3:48])[c:35]([B:39]2[O:40][C:41]([CH3:42])([CH3:43])[C:44]([CH3:45])([CH3:46])[O:47]2)[cH:36][cH:37][cH:38]1)=[O:49].[Na+:54].[Na+:55].[cH:59]1[cH:60][cH:61][c:62]([P:63]([Pd:64]([P:65]([c:66]2[cH:67][cH:68][cH:69][cH:70][cH:71]2)([c:72]2[cH:73][cH:74][cH:75][cH:76][cH:77]2)[c:78]2[cH:79][cH:80][cH:81][cH:82][cH:83]2)([P:84]([c:85]2[cH:86][cH:87][cH:88][cH:89][cH:90]2)([c:91]2[cH:92][cH:93][cH:94][cH:95][cH:96]2)[c:97]2[cH:98][cH:99][cH:100][cH:101][cH:102]2)[P:103]([c:104]2[cH:105][cH:106][cH:107][cH:108][cH:109]2)([c:110]2[cH:111][cH:112][cH:113][cH:114][cH:115]2)[c:116]2[cH:117][cH:118][cH:119][cH:120][cH:121]2)([c:122]2[cH:123][cH:124][cH:125][cH:126][cH:127]2)[c:128]2[cH:129][cH:130][cH:131][cH:132][cH:133]2)[cH:134][cH:135]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][C:8](=[NH:9])[c:10]1[s:11][c:12]([S:25][CH3:26])[c:13]([S:15](=[O:16])(=[O:17])[c:18]2[cH:19][c:20](-[c:35]3[c:34]([CH3:48])[c:33]([C:32]([O:31][CH:28]([CH3:29])[CH3:30])=[O:49])[cH:38][cH:37][cH:36]3)[cH:21][cH:22][cH:23]2)[cH:14]1)=[O:27]

Participants

8

Reactant 7

HCID 702EthanolHCID 923Sodium ion2×HCID 1140TolueneHCID 19660Carbonate IonHCID 695866112-Methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid isopropyl esterHCID 145857672tert-butyl N-[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamateHCID 178420554HCID 178420554, compound

Product 1

HCID 145857657propan-2-yl 2-methyl-3-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]benzoate

Sources & evidence

ORD record
ord-67b65f9b86ac41b49707f5e2a4adc1a5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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