tert-butyl 3-(oxidanylcarbamoyl)-3-(4-pent-3-ynylphenyl)sulfanyl-1,4-dihydroisoquinoline-2-carboxylate

Systemtic Name: tert-butyl 3-(oxidanylcarbamoyl)-3-(4-pent-3-ynylphenyl)sulfanyl-1,4-dihydroisoquinoline-2-carboxylate Openeye Name: tert-butyl 3-(hydroxycarbamoyl)-3-(4-pent-3-ynylphenyl)sulfanyl-1,4-dihydroisoquinoline-2-carboxylate CAS Name: 3-[(hydroxyamino)-oxomethyl]-3-[(4-pent-3-ynylphenyl)thio]-1,4-dihydroisoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-(hydroxycarbamoyl)-3-(4-pent-3-ynylphenyl)sulfanyl-1,4-dihydroisoquinoline-2-carboxylate Traditional Name: 3-(hydroxycarbamoyl)-3-[(4-pent-3-ynylphenyl)thio]-1,4-dihydroisoquinoline-2-carboxylic acid tert-butyl ester Formula: C26H30N2O4S MolecularWeight: 466.5924

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCCC1=CC=C(C=C1)SC2(CC3=CC=CC=C3CN2C(=O)OC(C)(C)C)C(=O)NO

Isomeric SMILES

CC#CCCC1=CC=C(C=C1)SC2(CC3=CC=CC=C3CN2C(=O)OC(C)(C)C)C(=O)NO

InChI

InChI=1S/C26H30N2O4S/c1-5-6-7-10-19-13-15-22(16-14-19)33-26(23(29)27-31)17-20-11-8-9-12-21(20)18-28(26)24(30)32-25(2,3)4/h8-9,11-16,31H,7,10,17-18H2,1-4H3,(H,27,29)