[2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate

Systemtic Name: [2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: [2-(isopentylamino)-2-oxo-ethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 2-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]benzoic acid [2-(3-methylbutylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylbutylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 2-[[(4,6-dimethylpyrimidin-2-yl)thio]methyl]benzoic acid [2-(isoamylamino)-2-keto-ethyl] ester Formula: C21H27N3O3S MolecularWeight: 401.52238

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=CC=C2C(=O)OCC(=O)NCCC(C)C)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC=C2C(=O)OCC(=O)NCCC(C)C)C

InChI

InChI=1S/C21H27N3O3S/c1-14(2)9-10-22-19(25)12-27-20(26)18-8-6-5-7-17(18)13-28-21-23-15(3)11-16(4)24-21/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,22,25)