ethyl 5-azanyl-3-[(3-bromanyl-1-adamantyl)carbonyloxymethyl]-4-cyano-thiophene-2-carboxylate

Systemtic Name: ethyl 5-azanyl-3-[(3-bromanyl-1-adamantyl)carbonyloxymethyl]-4-cyano-thiophene-2-carboxylate Openeye Name: ethyl 5-amino-3-[(3-bromoadamantane-1-carbonyl)oxymethyl]-4-cyano-thiophene-2-carboxylate CAS Name: 5-amino-3-[[(3-bromo-1-adamantyl)-oxomethoxy]methyl]-4-cyano-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-amino-3-[(3-bromoadamantane-1-carbonyl)oxymethyl]-4-cyanothiophene-2-carboxylate Traditional Name: 5-amino-3-[(3-bromoadamantane-1-carbonyl)oxymethyl]-4-cyano-thiophene-2-carboxylic acid ethyl ester Formula: C20H23BrN2O4S MolecularWeight: 467.37662

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)N)C#N)COC(=O)C23CC4CC(C2)CC(C4)(C3)Br

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)N)C#N)COC(=O)C23CC4CC(C2)CC(C4)(C3)Br

InChI

InChI=1S/C20H23BrN2O4S/c1-2-26-17(24)15-14(13(8-22)16(23)28-15)9-27-18(25)19-4-11-3-12(5-19)7-20(21,6-11)10-19/h11-12H,2-7,9-10,23H2,1H3