Molecule ID: 3076

IUPAC Name: [5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

Description: The molecule is a lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group. It is a lactam, a benzothiazepine, a tertiary amino compound, an acetate ester and an aromatic ether.

SMILES: COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1

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

InChI: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3

Molecular Properties:
- Polar Surface Area: 84.4 Ų
- LogP: 3.1