HRID1548157

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6569

Methyl ethyl ketone

C4H8O

HCID674768

Ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate

C14H15NO2S

HCID54194601

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)c1c(NC=CC(=O)C(C)C)sc(-c2ccccc2)c1C

HCID70117389

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-44918467f175465c87a1b5d42b7d941e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[c:6]1[c:7]([NH2:18])[s:8][c:9](-[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:10]1[CH3:11].[CH2:47]([C:48]([CH3:49])=[O:50])[CH3:51].[CH3:19][O:20][CH:21]=[CH:22][C:23]([CH:24]([CH3:25])[CH3:26])=[O:27].[CH3:40][c:41]1[cH:42][cH:43][cH:44][cH:45][cH:46]1.[OH2:28].[c:29]1([CH3:30])[cH:31][cH:32][c:33]([S:34]([OH:35])(=[O:36])=[O:37])[cH:38][cH:39]1>>[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[c:6]1[c:7]([NH:18][CH:21]=[CH:22][C:23]([CH:24]([CH3:25])[CH3:26])=[O:27])[s:8][c:9](-[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:10]1[CH3:11]