ethyl (6S)-6-[3-(heptanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

Systemtic Name: ethyl (6S)-6-[3-(heptanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate Openeye Name: ethyl (6S)-6-[3-(heptanoylamino)phenyl]-3,4-dimethyl-2-thioxo-1,6-dihydropyrimidine-5-carboxylate CAS Name: (6S)-3,4-dimethyl-6-[3-(1-oxoheptylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (6S)-6-[3-(heptanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate Traditional Name: (6S)-6-[3-(enanthylamino)phenyl]-3,4-dimethyl-2-thioxo-1,6-dihydropyrimidine-5-carboxylic acid ethyl ester Formula: C22H31N3O3S MolecularWeight: 417.56484

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(=O)NC1=CC=CC(=C1)C2C(=C(N(C(=S)N2)C)C)C(=O)OCC

Isomeric SMILES

CCCCCCC(=O)NC1=CC=CC(=C1)[C@H]2C(=C(N(C(=S)N2)C)C)C(=O)OCC

InChI

InChI=1S/C22H31N3O3S/c1-5-7-8-9-13-18(26)23-17-12-10-11-16(14-17)20-19(21(27)28-6-2)15(3)25(4)22(29)24-20/h10-12,14,20H,5-9,13H2,1-4H3,(H,23,26)(H,24,29)/t20-/m0/s1