[4-oxidanylidene-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate

Systemtic Name: [4-oxidanylidene-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate Openeye Name: [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate CAS Name: 4-butoxybenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester IUPAC Name: [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate Traditional Name: 4-butoxybenzoic acid [4-keto-6-[(2-pyrimidylthio)methyl]pyran-3-yl] ester Formula: C21H20N2O5S MolecularWeight: 412.4589

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC=N3

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC=N3

InChI

InChI=1S/C21H20N2O5S/c1-2-3-11-26-16-7-5-15(6-8-16)20(25)28-19-13-27-17(12-18(19)24)14-29-21-22-9-4-10-23-21/h4-10,12-13H,2-3,11,14H2,1H3