pyridin-4-ylmethyl 3-chloranyl-6H-benzo[b][1,4]benzothiazepine-5-carboxylate hydrochloride

Systemtic Name: pyridin-4-ylmethyl 3-chloranyl-6H-benzo[b][1,4]benzothiazepine-5-carboxylate hydrochloride Openeye Name: 4-pyridylmethyl 3-chloro-6H-benzo[b][1,4]benzothiazepine-5-carboxylate hydrochloride CAS Name: 3-chloro-6H-benzo[b][1,4]benzothiazepine-5-carboxylic acid pyridin-4-ylmethyl ester hydrochloride IUPAC Name: pyridin-4-ylmethyl 3-chloro-6H-benzo[b][1,4]benzothiazepine-5-carboxylate hydrochloride Traditional Name: 3-chloro-6H-benzo[b][1,4]benzothiazepine-5-carboxylic acid 4-pyridylmethyl ester hydrochloride Formula: C20H16Cl2N2O2S MolecularWeight: 419.32424

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=CC=C2SC3=C(N1C(=O)OCC4=CC=NC=C4)C=C(C=C3)Cl.Cl

Isomeric SMILES

C1C2=CC=CC=C2SC3=C(N1C(=O)OCC4=CC=NC=C4)C=C(C=C3)Cl.Cl

InChI

InChI=1S/C20H15ClN2O2S.ClH/c21-16-5-6-19-17(11-16)23(12-15-3-1-2-4-18(15)26-19)20(24)25-13-14-7-9-22-10-8-14;/h1-11H,12-13H2;1H