ethyl 4-azanyl-2-[1-(4-chlorophenyl)carbonyl-2-oxidanylidene-azepan-3-yl]sulfanyl-pyrimidine-5-carboxylate

Systemtic Name: ethyl 4-azanyl-2-[1-(4-chlorophenyl)carbonyl-2-oxidanylidene-azepan-3-yl]sulfanyl-pyrimidine-5-carboxylate Openeye Name: ethyl 4-amino-2-[1-(4-chlorobenzoyl)-2-oxo-azepan-3-yl]sulfanyl-pyrimidine-5-carboxylate CAS Name: 4-amino-2-[[1-[(4-chlorophenyl)-oxomethyl]-2-oxo-3-azepanyl]thio]-5-pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-amino-2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanylpyrimidine-5-carboxylate Traditional Name: 4-amino-2-[[1-(4-chlorobenzoyl)-2-keto-azepan-3-yl]thio]pyrimidine-5-carboxylic acid ethyl ester Formula: C20H21ClN4O4S MolecularWeight: 448.92314

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(N=C1N)SC2CCCCN(C2=O)C(=O)C3=CC=C(C=C3)Cl

Isomeric SMILES

CCOC(=O)C1=CN=C(N=C1N)SC2CCCCN(C2=O)C(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C20H21ClN4O4S/c1-2-29-19(28)14-11-23-20(24-16(14)22)30-15-5-3-4-10-25(18(15)27)17(26)12-6-8-13(21)9-7-12/h6-9,11,15H,2-5,10H2,1H3,(H2,22,23,24)