ethyl 4-[3-(3-cyano-5-ethanoyl-6-methyl-pyridin-2-yl)sulfanyl-2-oxidanyl-propoxy]benzoate

Systemtic Name: ethyl 4-[3-(3-cyano-5-ethanoyl-6-methyl-pyridin-2-yl)sulfanyl-2-oxidanyl-propoxy]benzoate Openeye Name: ethyl 4-[3-[(5-acetyl-3-cyano-6-methyl-2-pyridyl)sulfanyl]-2-hydroxy-propoxy]benzoate CAS Name: 4-[3-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)thio]-2-hydroxypropoxy]benzoic acid ethyl ester IUPAC Name: ethyl 4-[3-(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl-2-hydroxypropoxy]benzoate Traditional Name: 4-[3-[(5-acetyl-3-cyano-6-methyl-2-pyridyl)thio]-2-hydroxy-propoxy]benzoic acid ethyl ester Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)OCC(CSC2=NC(=C(C=C2C#N)C(=O)C)C)O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)OCC(CSC2=NC(=C(C=C2C#N)C(=O)C)C)O

InChI

InChI=1S/C21H22N2O5S/c1-4-27-21(26)15-5-7-18(8-6-15)28-11-17(25)12-29-20-16(10-22)9-19(14(3)24)13(2)23-20/h5-9,17,25H,4,11-12H2,1-3H3