methyl 3,4-dimethyl-6-[3-(octanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

Systemtic Name: methyl 3,4-dimethyl-6-[3-(octanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate Openeye Name: methyl 3,4-dimethyl-6-[3-(octanoylamino)phenyl]-2-thioxo-1,6-dihydropyrimidine-5-carboxylate CAS Name: 3,4-dimethyl-6-[3-(1-oxooctylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylic acid methyl ester IUPAC Name: methyl 3,4-dimethyl-6-[3-(octanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate Traditional Name: 6-[3-(caprylylamino)phenyl]-3,4-dimethyl-2-thioxo-1,6-dihydropyrimidine-5-carboxylic acid methyl ester Formula: C22H31N3O3S MolecularWeight: 417.56484

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)NC1=CC=CC(=C1)C2C(=C(N(C(=S)N2)C)C)C(=O)OC

Isomeric SMILES

CCCCCCCC(=O)NC1=CC=CC(=C1)C2C(=C(N(C(=S)N2)C)C)C(=O)OC

InChI

InChI=1S/C22H31N3O3S/c1-5-6-7-8-9-13-18(26)23-17-12-10-11-16(14-17)20-19(21(27)28-4)15(2)25(3)22(29)24-20/h10-12,14,20H,5-9,13H2,1-4H3,(H,23,26)(H,24,29)