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

Systemtic Name: [5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] 3-methyl-4-nitro-benzoate Openeye Name: [5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic 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-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [5-(2-dimethylaminoethyl)-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester Formula: C28H29N3O6S MolecularWeight: 535.61136

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)OC2C(SC3=CC=CC=C3N(C2=O)CCN(C)C)C4=CC=C(C=C4)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)OC2C(SC3=CC=CC=C3N(C2=O)CCN(C)C)C4=CC=C(C=C4)OC)[N+](=O)[O-]

InChI

InChI=1S/C28H29N3O6S/c1-18-17-20(11-14-22(18)31(34)35)28(33)37-25-26(19-9-12-21(36-4)13-10-19)38-24-8-6-5-7-23(24)30(27(25)32)16-15-29(2)3/h5-14,17,25-26H,15-16H2,1-4H3