[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 4-fluoranyl-1-benzothiophene-2-carboxylate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 4-fluoranyl-1-benzothiophene-2-carboxylate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 4-fluorobenzothiophene-2-carboxylate CAS Name: 4-fluoro-1-benzothiophene-2-carboxylic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 4-fluoro-1-benzothiophene-2-carboxylate Traditional Name: 4-fluorobenzothiophene-2-carboxylic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C21H22FNO3S MolecularWeight: 387.467683

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)C4=CC5=C(C=CC=C5S4)F

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)C4=CC5=C(C=CC=C5S4)F

InChI

InChI=1S/C21H22FNO3S/c22-16-2-1-3-17-15(16)7-18(27-17)20(25)26-11-19(24)23-21-8-12-4-13(9-21)6-14(5-12)10-21/h1-3,7,12-14H,4-6,8-11H2,(H,23,24)