Molecule ID: 2176

IUPAC Name: ethyl 1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1lambda6,2-benzothiazin-4-yl]oxy]ethyl carbonate

Description: The molecule is a benzothiazine that is the 1-[(ethoxycarbonyl)oxy]ethyl ether of piroxicam. A prodrug for piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has a role as a prodrug, an analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a benzothiazine, a sulfonamide, an aminopyridine, a monocarboxylic acid amide, an etabonate ester and an acetal. It derives from a piroxicam.

SMILES: CCOC(=O)OC(C)OC1=C(C(O)=Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21

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

InChI: InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: 4.0