4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl (4aR,8aR)-2-oxidanylidene-4a,8a-dihydrochromene-3-carboxylate

Systemtic Name: 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl (4aR,8aR)-2-oxidanylidene-4a,8a-dihydrochromene-3-carboxylate Openeye Name: 4-[[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl (4aR,8aR)-2-oxo-4a,8a-dihydrochromene-3-carboxylate CAS Name: (4aR,8aR)-2-oxo-4a,8a-dihydro-1-benzopyran-3-carboxylic acid 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]but-2-ynyl ester IUPAC Name: 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl (4aR,8aR)-2-oxo-4a,8a-dihydrochromene-3-carboxylate Traditional Name: (4aR,8aR)-2-keto-4a,8a-dihydrochromene-3-carboxylic acid 4-[[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester Formula: C21H15N3O5S MolecularWeight: 421.4259

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC2C=C(C(=O)OC2C=C1)C(=O)OCC#CCSC3=NN=C(O3)C4=CC=NC=C4

Isomeric SMILES

C1=C[C@@H]2C=C(C(=O)O[C@@H]2C=C1)C(=O)OCC#CCSC3=NN=C(O3)C4=CC=NC=C4

InChI

InChI=1S/C21H15N3O5S/c25-19(16-13-15-5-1-2-6-17(15)28-20(16)26)27-11-3-4-12-30-21-24-23-18(29-21)14-7-9-22-10-8-14/h1-2,5-10,13,15,17H,11-12H2/t15-,17-/m1/s1