[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 2-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]benzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 2-[[(4,6-dimethylpyrimidin-2-yl)thio]methyl]benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C22H27N3O3S MolecularWeight: 413.53308

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=CC=C2C(=O)OCC(=O)N3CCCCCC3)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC=C2C(=O)OCC(=O)N3CCCCCC3)C

InChI

InChI=1S/C22H27N3O3S/c1-16-13-17(2)24-22(23-16)29-15-18-9-5-6-10-19(18)21(27)28-14-20(26)25-11-7-3-4-8-12-25/h5-6,9-10,13H,3-4,7-8,11-12,14-15H2,1-2H3