Molecule ID: 5717801

IUPAC Name: (E)-3-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide

Description: The molecule is a member of the class of quinolines that is a mixed aminal resulting from the formal condensation oftrichloroacetaldehyde with the amide nitrogen of trans-cinnamamide and the primary amino group of 1-quinolin-8-ylthiourea. It is a selective inhibitor of cellular complexes that dephosphorylate eukaryotic translation initiation factor 2 subunit alpha (eIF2alpha). It is a member of quinolines, a member of thioureas, an aminal, an organochlorine compound and a secondary carboxamide. It derives from a trichloroacetaldehyde and a trans-cinnamamide.

SMILES: OC(/C=C/c1ccccc1)=NC(NC(S)=Nc1cccc2cccnc12)C(Cl)(Cl)Cl

SELFIES: [O][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][Branch1][N][C][Branch1][C][S][=N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl]

InChI: InChI=1S/C21H17Cl3N4OS/c22-21(23,24)19(27-17(29)12-11-14-6-2-1-3-7-14)28-20(30)26-16-10-4-8-15-9-5-13-25-18(15)16/h1-13,19H,(H,27,29)(H2,26,28,30)/b12-11+

Molecular Properties:
- Polar Surface Area: 98.1 Ų
- LogP: 5.2