[5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] 3,4-dinitrobenzoate

Systemtic Name: [5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] 3,4-dinitrobenzoate Openeye Name: [5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 3,4-dinitrobenzoate CAS Name: 3,4-dinitrobenzoic acid [5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester IUPAC Name: [5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 3,4-dinitrobenzoate Traditional Name: 3,4-dinitrobenzoic acid [5-(2-dimethylaminoethyl)-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester Formula: C27H26N4O8S MolecularWeight: 566.58234

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)OC(=O)C3=CC(=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C4=CC=C(C=C4)OC

Isomeric SMILES

CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)OC(=O)C3=CC(=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C4=CC=C(C=C4)OC

InChI

InChI=1S/C27H26N4O8S/c1-28(2)14-15-29-21-6-4-5-7-23(21)40-25(17-8-11-19(38-3)12-9-17)24(26(29)32)39-27(33)18-10-13-20(30(34)35)22(16-18)31(36)37/h4-13,16,24-25H,14-15H2,1-3H3