Molecule ID: 56932132

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

Description: The molecule is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-oxo-2-{(4-propanamidophenyl)[(thiophen-3-yl)methyl]amino}ethyl 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 dicarboxylic acid diamide, a secondary carboxamide, a tertiary carboxamide and a member of thiophenes.

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

SELFIES: [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/C22H21N5O2S/c1-2-21(28)23-17-7-9-18(10-8-17)26(13-16-11-12-30-15-16)22(29)14-27-20-6-4-3-5-19(20)24-25-27/h3-12,15H,2,13-14H2,1H3,(H,23,28)

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 3.1