methyl 2-[3-[3-cyano-6-(2-methylpropyl)pyridin-2-yl]sulfanylpropanoylamino]benzoate

Systemtic Name: methyl 2-[3-[3-cyano-6-(2-methylpropyl)pyridin-2-yl]sulfanylpropanoylamino]benzoate Openeye Name: methyl 2-[3-[(3-cyano-6-isobutyl-2-pyridyl)sulfanyl]propanoylamino]benzoate CAS Name: 2-[[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]thio]-1-oxopropyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[3-[3-cyano-6-(2-methylpropyl)pyridin-2-yl]sulfanylpropanoylamino]benzoate Traditional Name: 2-[3-[(3-cyano-6-isobutyl-2-pyridyl)thio]propanoylamino]benzoic acid methyl ester Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=NC(=C(C=C1)C#N)SCCC(=O)NC2=CC=CC=C2C(=O)OC

Isomeric SMILES

CC(C)CC1=NC(=C(C=C1)C#N)SCCC(=O)NC2=CC=CC=C2C(=O)OC

InChI

InChI=1S/C21H23N3O3S/c1-14(2)12-16-9-8-15(13-22)20(23-16)28-11-10-19(25)24-18-7-5-4-6-17(18)21(26)27-3/h4-9,14H,10-12H2,1-3H3,(H,24,25)