4-[2-[[6-methyl-4-oxidanylidene-5-(phenylmethyl)-1H-pyrimidin-2-yl]sulfanyl]ethoxy]benzoic acid

Systemtic Name: 4-[2-[[6-methyl-4-oxidanylidene-5-(phenylmethyl)-1H-pyrimidin-2-yl]sulfanyl]ethoxy]benzoic acid Openeye Name: 4-[2-[(5-benzyl-6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid CAS Name: 4-[2-[[6-methyl-4-oxo-5-(phenylmethyl)-1H-pyrimidin-2-yl]thio]ethoxy]benzoic acid IUPAC Name: 4-[2-[(5-benzyl-6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid Traditional Name: 4-[2-[(5-benzyl-4-keto-6-methyl-1H-pyrimidin-2-yl)thio]ethoxy]benzoic acid Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N=C(N1)SCCOC2=CC=C(C=C2)C(=O)O)CC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=O)N=C(N1)SCCOC2=CC=C(C=C2)C(=O)O)CC3=CC=CC=C3

InChI

InChI=1S/C21H20N2O4S/c1-14-18(13-15-5-3-2-4-6-15)19(24)23-21(22-14)28-12-11-27-17-9-7-16(8-10-17)20(25)26/h2-10H,11-13H2,1H3,(H,25,26)(H,22,23,24)