(E)-1-(1-adamantyl)-3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-phenyl]prop-2-en-1-one

Systemtic Name: (E)-1-(1-adamantyl)-3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-phenyl]prop-2-en-1-one Openeye Name: (E)-1-(1-adamantyl)-3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-phenyl]prop-2-en-1-one CAS Name: (E)-1-(1-adamantyl)-3-[3-[(1H-benzimidazol-2-ylthio)methyl]-4-methoxyphenyl]-2-propen-1-one IUPAC Name: (E)-1-(1-adamantyl)-3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]prop-2-en-1-one Traditional Name: (E)-1-(1-adamantyl)-3-[3-[(1H-benzimidazol-2-ylthio)methyl]-4-methoxy-phenyl]prop-2-en-1-one Formula: C28H30N2O2S MolecularWeight: 458.615

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C=CC(=O)C23CC4CC(C2)CC(C4)C3)CSC5=NC6=CC=CC=C6N5

Isomeric SMILES

COC1=C(C=C(C=C1)/C=C/C(=O)C23CC4CC(C2)CC(C4)C3)CSC5=NC6=CC=CC=C6N5

InChI

InChI=1S/C28H30N2O2S/c1-32-25-8-6-18(13-22(25)17-33-27-29-23-4-2-3-5-24(23)30-27)7-9-26(31)28-14-19-10-20(15-28)12-21(11-19)16-28/h2-9,13,19-21H,10-12,14-17H2,1H3,(H,29,30)/b9-7+