Molecule ID: 2799722

IUPAC Name: N-[2-[(2-oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide

Description: The molecule is a secondary carboxamide that is anthranilic acid in which the carboxy group has undergone condensation with the primary amino group of alpha-amino-epsilon-caprolactam, while the aryl-amino group has undergone condensation with the carboxy group of 1-benzothiophene-2-carboxylic acid. It is a selective, non-competitive antagonist of tropomyosin receptor kinase B (TrkB, also known as tyrosine receptor kinase B). It has a role as a tropomyosin-related kinase B receptor antagonist, an antidepressant and an anxiolytic drug. It is a secondary carboxamide, a member of caprolactams and a member of 1-benzothiophenes. It derives from a 2-aminohexano-6-lactam and an anthranilic acid.

SMILES: OC(=Nc1ccccc1C(O)=NC1CCCCN=C1O)c1cc2ccccc2s1

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

InChI: InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 4.2