5-(4-methyl-2-methylsulfanyl-pyrimidin-5-yl)penta-2,4-diynyl 3-chloranylbenzoate

Systemtic Name: 5-(4-methyl-2-methylsulfanyl-pyrimidin-5-yl)penta-2,4-diynyl 3-chloranylbenzoate Openeye Name: 5-(4-methyl-2-methylsulfanyl-pyrimidin-5-yl)penta-2,4-diynyl 3-chlorobenzoate CAS Name: 3-chlorobenzoic acid 5-[4-methyl-2-(methylthio)-5-pyrimidinyl]penta-2,4-diynyl ester IUPAC Name: 5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)penta-2,4-diynyl 3-chlorobenzoate Traditional Name: 3-chlorobenzoic acid 5-[4-methyl-2-(methylthio)pyrimidin-5-yl]penta-2,4-diynyl ester Formula: C18H13ClN2O2S MolecularWeight: 356.82602

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1C#CC#CCOC(=O)C2=CC(=CC=C2)Cl)SC

Isomeric SMILES

CC1=NC(=NC=C1C#CC#CCOC(=O)C2=CC(=CC=C2)Cl)SC

InChI

InChI=1S/C18H13ClN2O2S/c1-13-15(12-20-18(21-13)24-2)7-4-3-5-10-23-17(22)14-8-6-9-16(19)11-14/h6,8-9,11-12H,10H2,1-2H3