2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-3-methyl-pyridin-2-yl]methylsulfanyl]benzimidazole-1-carboxylate; ethane

Systemtic Name: 2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-3-methyl-pyridin-2-yl]methylsulfanyl]benzimidazole-1-carboxylate; ethane Openeye Name: 2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-3-methyl-2-pyridyl]methylsulfanyl]benzimidazole-1-carboxylate; ethane CAS Name: 2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylthio]-3-methyl-2-pyridinyl]methylthio]-1-benzimidazolecarboxylate; ethane IUPAC Name: 2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-3-methylpyridin-2-yl]methylsulfanyl]benzimidazole-1-carboxylate; ethane Traditional Name: 2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylthio]-3-methyl-2-pyridyl]methylthio]benzimidazole-1-carboxylate; ethane Formula: C54H56N8O4S4-2 MolecularWeight: 1009.33364

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Descriptors Computed from Structure

Canonical SMILES:

CC.CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2C(=O)[O-])SCCN4CCC5=CC=CC=C5C4.CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2C(=O)[O-])SCCN4CCC5=CC=CC=C5C4

Isomeric SMILES

CC.CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2C(=O)[O-])SCCN4CCC5=CC=CC=C5C4.CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2C(=O)[O-])SCCN4CCC5=CC=CC=C5C4

InChI

InChI=1S/2C26H26N4O2S2.C2H6/c2*1-18-22(17-34-25-28-21-8-4-5-9-23(21)30(25)26(31)32)27-12-10-24(18)33-15-14-29-13-11-19-6-2-3-7-20(19)16-29;1-2/h2*2-10,12H,11,13-17H2,1H3,(H,31,32);1-2H3/p-2