[4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 1,3-benzodioxole-5-carboxylate

Systemtic Name: [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 1,3-benzodioxole-5-carboxylate Openeye Name: [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 1,3-benzodioxole-5-carboxylate CAS Name: 1,3-benzodioxole-5-carboxylic acid [4-[2-(octylthio)-5-pyrimidinyl]phenyl] ester IUPAC Name: [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 1,3-benzodioxole-5-carboxylate Traditional Name: piperonylic acid [4-[2-(octylthio)pyrimidin-5-yl]phenyl] ester Formula: C26H28N2O4S MolecularWeight: 464.57652

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSC1=NC=C(C=N1)C2=CC=C(C=C2)OC(=O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCCCCCCCSC1=NC=C(C=N1)C2=CC=C(C=C2)OC(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C26H28N2O4S/c1-2-3-4-5-6-7-14-33-26-27-16-21(17-28-26)19-8-11-22(12-9-19)32-25(29)20-10-13-23-24(15-20)31-18-30-23/h8-13,15-17H,2-7,14,18H2,1H3