Water → Methyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-[2-(2-methylanilino)-2-oxoethoxy]thiophene-2-carboxylate

HRID 283555Notes

Reaction equation

HRID 283555 reaction equation
[CH3:1][O:2][C:3](=[O:4])[c:5]1[s:6][c:7](-[c:16]2[cH:17][c:18]([NH:22][CH:23]3[CH2:24][CH2:25][N:26]([S:29](=[O:30])(=[O:31])[CH2:32][c:33]4[cH:34][cH:35][cH:36][cH:37][cH:38]4)[CH2:27][CH2:28]3)[cH:19][cH:20][cH:21]2)[c:8]([Br:15])[c:9]1[O:10][CH2:11][C:12](=[O:13])[OH:14].[CH:74]([N:75]([CH:76]([CH3:77])[CH3:78])[CH2:79][CH3:80])([CH3:81])[CH3:82].[O:83]=[CH:84][N:85]([CH3:86])[CH3:87].[OH2:88].[P-:47]([F:48])([F:49])([F:50])([F:51])([F:52])[F:53].[c:39]1([CH3:46])[c:40]([NH2:45])[cH:41][cH:42][cH:43][cH:44]1.[n:54]1([O:55][P+:56]([N:57]([CH3:58])[CH3:59])([N:60]([CH3:61])[CH3:62])[N:63]([CH3:64])[CH3:65])[c:66]2[cH:67][cH:68][cH:69][cH:70][c:71]2[n:72][n:73]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[s:6][c:7](-[c:16]2[cH:17][c:18]([NH:22][CH:23]3[CH2:24][CH2:25][N:26]([S:29](=[O:30])(=[O:31])[CH2:32][c:33]4[cH:34][cH:35][cH:36][cH:37][cH:38]4)[CH2:27][CH2:28]3)[cH:19][cH:20][cH:21]2)[c:8]([Br:15])[c:9]1[O:10][CH2:11][C:12](=[O:14])[NH:45][c:40]1[c:39]([CH3:46])[cH:44][cH:43][cH:42][cH:41]1

Participants

8

Reactant 7

HCID 962WaterHCID 6228DimethylformamideHCID 7242O-ToluidineHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 124335Benzotriazol-1-yloxy-tris(dimethylamino)phosphoniumHCID 159815052-[5-[3-[(1-Benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-2-methoxycarbonylthiophen-3-yl]oxyacetic acid

Product 1

HCID 68835694Methyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-[2-(2-methylanilino)-2-oxoethoxy]thiophene-2-carboxylate

Sources & evidence

ORD record
ord-7aba50aa7c0d4ae682eb48108cdd1508
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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