tert-butyl 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]ethanoate

Systemtic Name: tert-butyl 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]ethanoate Openeye Name: tert-butyl 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate CAS Name: 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)thio]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate Traditional Name: 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)thio]acetic acid tert-butyl ester Formula: C16H22N3O2S+ MolecularWeight: 320.42978

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CSC1=NC2=C(C[NH+](CC2)C)C=C1C#N

Isomeric SMILES

CC(C)(C)OC(=O)CSC1=NC2=C(C[NH+](CC2)C)C=C1C#N

InChI

InChI=1S/C16H21N3O2S/c1-16(2,3)21-14(20)10-22-15-11(8-17)7-12-9-19(4)6-5-13(12)18-15/h7H,5-6,9-10H2,1-4H3/p+1