Molecule ID: 46861533

IUPAC Name: N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2-methylpropanamide

Description: The molecule is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-{[4-(2-methylpropanamido)phenyl][(thiophen-3-yl)methyl]amino}-2-oxoethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a member of benzotriazoles, a member of thiophenes, a secondary carboxamide, a tertiary carboxamide and a dicarboxylic acid diamide.

SMILES: CC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C23H23N5O2S/c1-16(2)23(30)24-18-7-9-19(10-8-18)27(13-17-11-12-31-15-17)22(29)14-28-21-6-4-3-5-20(21)25-26-28/h3-12,15-16H,13-14H2,1-2H3,(H,24,30)

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 3.7