[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3,4,6-tris(chloranyl)-1-benzothiophene-2-carboxylate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3,4,6-tris(chloranyl)-1-benzothiophene-2-carboxylate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 3,4,6-trichlorobenzothiophene-2-carboxylate CAS Name: 3,4,6-trichloro-1-benzothiophene-2-carboxylic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate Traditional Name: 3,4,6-trichlorobenzothiophene-2-carboxylic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C21H20Cl3NO3S MolecularWeight: 472.8124

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)C4=C(C5=C(C=C(C=C5S4)Cl)Cl)Cl

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)C4=C(C5=C(C=C(C=C5S4)Cl)Cl)Cl

InChI

InChI=1S/C21H20Cl3NO3S/c22-13-4-14(23)17-15(5-13)29-19(18(17)24)20(27)28-9-16(26)25-21-6-10-1-11(7-21)3-12(2-10)8-21/h4-5,10-12H,1-3,6-9H2,(H,25,26)