3-[(4-ethyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoate

Systemtic Name: 3-[(4-ethyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: 3-[(4-ethyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 3-[[[4-ethyl-6-(1-pyrrolidinyl)-2-pyrimidinyl]thio]methyl]benzoate IUPAC Name: 3-[(4-ethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 3-[[(4-ethyl-6-pyrrolidino-pyrimidin-2-yl)thio]methyl]benzoate Formula: C18H20N3O2S- MolecularWeight: 342.4353

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)[O-])N3CCCC3

Isomeric SMILES

CCC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)[O-])N3CCCC3

InChI

InChI=1S/C18H21N3O2S/c1-2-15-11-16(21-8-3-4-9-21)20-18(19-15)24-12-13-6-5-7-14(10-13)17(22)23/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,22,23)/p-1