4-[[1-(4-methoxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate

Systemtic Name: 4-[[1-(4-methoxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate Openeye Name: 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzofuran-2-carboxylate CAS Name: 2-benzofurancarboxylic acid 4-[[1-(4-methoxyphenyl)-5-tetrazolyl]thio]but-2-ynyl ester IUPAC Name: 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate Traditional Name: coumarilic acid 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]thio]but-2-ynyl ester Formula: C21H16N4O4S MolecularWeight: 420.44114

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2C(=NN=N2)SCC#CCOC(=O)C3=CC4=CC=CC=C4O3

Isomeric SMILES

COC1=CC=C(C=C1)N2C(=NN=N2)SCC#CCOC(=O)C3=CC4=CC=CC=C4O3

InChI

InChI=1S/C21H16N4O4S/c1-27-17-10-8-16(9-11-17)25-21(22-23-24-25)30-13-5-4-12-28-20(26)19-14-15-6-2-3-7-18(15)29-19/h2-3,6-11,14H,12-13H2,1H3