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

Systemtic Name: [(2R)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: [(1R)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 2-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]benzoic acid [(2R)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 2-[[(4,6-dimethylpyrimidin-2-yl)thio]methyl]benzoic acid [(1R)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C23H29N3O3S MolecularWeight: 427.55966

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC=C2C(=O)O[C@H](C)C(=O)N3CCCCCC3)C

InChI

InChI=1S/C23H29N3O3S/c1-16-14-17(2)25-23(24-16)30-15-19-10-6-7-11-20(19)22(28)29-18(3)21(27)26-12-8-4-5-9-13-26/h6-7,10-11,14,18H,4-5,8-9,12-13,15H2,1-3H3/t18-/m1/s1