methyl 3-[[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]carbonyl]-5-nitro-benzoate

Systemtic Name: methyl 3-[[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]carbonyl]-5-nitro-benzoate Openeye Name: methyl 3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-5-nitro-benzoate CAS Name: 3-[[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-5-nitrobenzoate Traditional Name: 3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-5-nitro-benzoic acid methyl ester Formula: C19H18N2O5S MolecularWeight: 386.42162

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)C3=CC(=CC(=C3)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)C3=CC(=CC(=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C19H18N2O5S/c1-12-7-8-20(16-5-3-4-6-17(16)27-12)18(22)13-9-14(19(23)26-2)11-15(10-13)21(24)25/h3-6,9-12H,7-8H2,1-2H3/t12-/m0/s1