3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-pyridin-4-yl]sulfanyl-2-(dimethylamino)propanoic acid

Systemtic Name: 3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-pyridin-4-yl]sulfanyl-2-(dimethylamino)propanoic acid Openeye Name: 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridyl]sulfanyl]-2-(dimethylamino)propanoic acid CAS Name: 3-[[2-[(1H-benzimidazol-2-ylthio)methyl]-3-methyl-4-pyridinyl]thio]-2-(dimethylamino)propanoic acid IUPAC Name: 3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methylpyridin-4-yl]sulfanyl-2-(dimethylamino)propanoic acid Traditional Name: 3-[[2-[(1H-benzimidazol-2-ylthio)methyl]-3-methyl-4-pyridyl]thio]-2-(dimethylamino)propionic acid Formula: C19H22N4O2S2 MolecularWeight: 402.53358

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)SCC(C(=O)O)N(C)C

Isomeric SMILES

CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)SCC(C(=O)O)N(C)C

InChI

InChI=1S/C19H22N4O2S2/c1-12-15(10-27-19-21-13-6-4-5-7-14(13)22-19)20-9-8-17(12)26-11-16(18(24)25)23(2)3/h4-9,16H,10-11H2,1-3H3,(H,21,22)(H,24,25)