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

Systemtic Name: methyl 4-[2-[2-(azepan-1-yl)-2-oxidanylidene-ethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: methyl 4-[2-[2-(azepan-1-yl)-2-oxo-ethoxy]phenyl]-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: 4-[2-[2-(1-azepanyl)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid methyl ester IUPAC Name: methyl 4-[2-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: 4-[2-[2-(azepan-1-yl)-2-keto-ethoxy]phenyl]-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid methyl ester Formula: C21H27N3O4S MolecularWeight: 417.52178

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(NC(=S)N1)C2=CC=CC=C2OCC(=O)N3CCCCCC3)C(=O)OC

Isomeric SMILES

CC1=C(C(NC(=S)N1)C2=CC=CC=C2OCC(=O)N3CCCCCC3)C(=O)OC

InChI

InChI=1S/C21H27N3O4S/c1-14-18(20(26)27-2)19(23-21(29)22-14)15-9-5-6-10-16(15)28-13-17(25)24-11-7-3-4-8-12-24/h5-6,9-10,19H,3-4,7-8,11-13H2,1-2H3,(H2,22,23,29)