ethyl 3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-pyridin-4-yl]sulfanyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate

Systemtic Name: ethyl 3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-pyridin-4-yl]sulfanyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate Openeye Name: ethyl 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridyl]sulfanyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate CAS Name: 3-[[2-[(1H-benzimidazol-2-ylthio)methyl]-3-methyl-4-pyridinyl]thio]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid ethyl ester IUPAC Name: ethyl 3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methylpyridin-4-yl]sulfanyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate Traditional Name: 3-[[2-[(1H-benzimidazol-2-ylthio)methyl]-3-methyl-4-pyridyl]thio]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propionic acid ethyl ester Formula: C28H30N4O2S2 MolecularWeight: 518.6934

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CSC1=C(C(=NC=C1)CSC2=NC3=CC=CC=C3N2)C)N4CCC5=CC=CC=C5C4

Isomeric SMILES

CCOC(=O)C(CSC1=C(C(=NC=C1)CSC2=NC3=CC=CC=C3N2)C)N4CCC5=CC=CC=C5C4

InChI

InChI=1S/C28H30N4O2S2/c1-3-34-27(33)25(32-15-13-20-8-4-5-9-21(20)16-32)18-35-26-12-14-29-24(19(26)2)17-36-28-30-22-10-6-7-11-23(22)31-28/h4-12,14,25H,3,13,15-18H2,1-2H3,(H,30,31)