ethyl 3-[[2-[(4-cyanophenyl)methylsulfanyl]-1-methyl-benzimidazol-5-yl]carbonyl-phenyl-amino]propanoate

Systemtic Name: ethyl 3-[[2-[(4-cyanophenyl)methylsulfanyl]-1-methyl-benzimidazol-5-yl]carbonyl-phenyl-amino]propanoate Openeye Name: ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methyl-benzimidazole-5-carbonyl]anilino)propanoate CAS Name: 3-(N-[[2-[(4-cyanophenyl)methylthio]-1-methyl-5-benzimidazolyl]-oxomethyl]anilino)propanoic acid ethyl ester IUPAC Name: ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate Traditional Name: 3-(N-[2-[(4-cyanobenzyl)thio]-1-methyl-benzimidazole-5-carbonyl]anilino)propionic acid ethyl ester Formula: C28H26N4O3S MolecularWeight: 498.59604

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN(C1=CC=CC=C1)C(=O)C2=CC3=C(C=C2)N(C(=N3)SCC4=CC=C(C=C4)C#N)C

Isomeric SMILES

CCOC(=O)CCN(C1=CC=CC=C1)C(=O)C2=CC3=C(C=C2)N(C(=N3)SCC4=CC=C(C=C4)C#N)C

InChI

InChI=1S/C28H26N4O3S/c1-3-35-26(33)15-16-32(23-7-5-4-6-8-23)27(34)22-13-14-25-24(17-22)30-28(31(25)2)36-19-21-11-9-20(18-29)10-12-21/h4-14,17H,3,15-16,19H2,1-2H3