[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)C4=CC5=C(S4)C=CC(=C5)[N+](=O)[O-]

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)C4=CC5=C(S4)C=CC(=C5)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O5S/c24-19(22-21-8-12-3-13(9-21)5-14(4-12)10-21)11-28-20(25)18-7-15-6-16(23(26)27)1-2-17(15)29-18/h1-2,6-7,12-14H,3-5,8-11H2,(H,22,24)