HRID517266

反应详情

EQUATION

反应方程式

REACTANTS

反应物

反应SMILES：CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)C1c1ccc(C#N)cc1S(C)(=O)=O

HCID86732388

未命名化合物

反应SMILES：CS(=O)(=O)c1cc(C#N)ccc1C1C2=C(CCCC2=O)N(c2cccc(C(F)F)c2)C(=O)N1C(=O)Oc1ccc([N+](=O)[O-])cc1

HCID86732391

未命名化合物

2 次

PRODUCTS

产物

反应SMILES：CNC(=O)N1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)CCC2)C1c1ccc(C#N)cc1S(C)(=O)=O

HCID86732390

未命名化合物

PROCEDURE

实验过程

The title compound is prepared in analogy to 4-(4-cyano-2-(methylsulfonyl)-phenyl)-N-methyl-2,5-dioxo-1-(3-(trifluoromethyl)phenyl)-1,2,5,6,7,8-hexahydroquinazoline-3(4H)-carboxamide (example 47), using 4-nitrophenyl 4-(4-cyano-2-(methylsulfonyl)-phenyl)-1-(3-(difluoromethyl)phenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinazoline-3(4H)-carboxylate (intermediate 39, 16 mg, 25 μmol), as starting material. Yield: 9 mg, ESI mass spectrum [M+H]+=529; Retention time HPLC: 0.97 min (Z017_S04).

WORKUP

后处理

custom0.97 min (Z017_S04)

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-2b8c915f9a7b4080ada9133e86d8213d
来源数据集: uspto-grants-2015_08
DOI: 10.6084/m9.figshare.5104873.v1
专利号: US09115093B2
来源说明: uspto-grants-2015_08

反应SMILES

[C:1]([C:3]1[CH:8]=[CH:7][C:6]([CH:9]2[C:18]3[C:17](=[O:19])[CH2:16][CH2:15][CH2:14][C:13]=3[N:12]([C:20]3[CH:25]=[CH:24][CH:23]=[C:22]([C:26](F)([F:28])[F:27])[CH:21]=3)[C:11](=[O:30])[N:10]2[C:31]([NH:33][CH3:34])=[O:32])=[C:5]([S:35]([CH3:38])(=[O:37])=[O:36])[CH:4]=1)#[N:2].C(C1C=CC(C2C3C(=O)CCCC=3N(C3C=CC=C(C(F)F)C=3)C(=O)N2C(OC2C=CC([N+]([O-])=O)=CC=2)=O)=C(S(C)(=O)=O)C=1)#N>>[C:1]([C:3]1[CH:8]=[CH:7][C:6]([CH:9]2[C:18]3[C:17](=[O:19])[CH2:16][CH2:15][CH2:14][C:13]=3[N:12]([C:20]3[CH:25]=[CH:24][CH:23]=[C:22]([CH:26]([F:27])[F:28])[CH:21]=3)[C:11](=[O:30])[N:10]2[C:31]([NH:33][CH3:34])=[O:32])=[C:5]([S:35]([CH3:38])(=[O:36])=[O:37])[CH:4]=1)#[N:2]