4-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 4-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)thio]methyl]benzoic acid IUPAC Name: 4-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(5-carbethoxy-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)thio]methyl]benzoic acid Formula: C22H22N2O4S MolecularWeight: 410.48608

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=NC1C2=CC=CC=C2)SCC3=CC=C(C=C3)C(=O)O)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=NC1C2=CC=CC=C2)SCC3=CC=C(C=C3)C(=O)O)C

InChI

InChI=1S/C22H22N2O4S/c1-3-28-21(27)18-14(2)23-22(24-19(18)16-7-5-4-6-8-16)29-13-15-9-11-17(12-10-15)20(25)26/h4-12,19H,3,13H2,1-2H3,(H,23,24)(H,25,26)