5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid

Systemtic Name: 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid Openeye Name: 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid CAS Name: 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid IUPAC Name: 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid Traditional Name: 7,8-dimethoxy-5-veratryl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid Formula: C21H25NO6S MolecularWeight: 419.4913

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3SCCN2C(=O)O)OC)OC)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3SCCN2C(=O)O)OC)OC)OC

InChI

InChI=1S/C21H25NO6S/c1-25-16-6-5-13(10-17(16)26-2)9-15-14-11-18(27-3)19(28-4)12-20(14)29-8-7-22(15)21(23)24/h5-6,10-12,15H,7-9H2,1-4H3,(H,23,24)