ethyl 4-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl 4-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl 4-[4-[2-(azepan-1-yl)-2-oxo-ethoxy]phenyl]-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: 4-[4-[2-(1-azepanyl)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: 4-[4-[2-(azepan-1-yl)-2-keto-ethoxy]phenyl]-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C22H29N3O4S MolecularWeight: 431.54836

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=S)NC1C2=CC=C(C=C2)OCC(=O)N3CCCCCC3)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=S)NC1C2=CC=C(C=C2)OCC(=O)N3CCCCCC3)C

InChI

InChI=1S/C22H29N3O4S/c1-3-28-21(27)19-15(2)23-22(30)24-20(19)16-8-10-17(11-9-16)29-14-18(26)25-12-6-4-5-7-13-25/h8-11,20H,3-7,12-14H2,1-2H3,(H2,23,24,30)