3-[[4-chloranyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-chloranyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-chloro-6-(4-methyl-1-piperidyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-chloro-6-(4-methyl-1-piperidinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-chloro-6-(4-methylpiperidino)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C18H20ClN3O2S MolecularWeight: 377.8883

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)C2=CC(=NC(=N2)SCC3=CC=CC(=C3)C(=O)O)Cl

Isomeric SMILES

CC1CCN(CC1)C2=CC(=NC(=N2)SCC3=CC=CC(=C3)C(=O)O)Cl

InChI

InChI=1S/C18H20ClN3O2S/c1-12-5-7-22(8-6-12)16-10-15(19)20-18(21-16)25-11-13-3-2-4-14(9-13)17(23)24/h2-4,9-10,12H,5-8,11H2,1H3,(H,23,24)