(3S)-1-(4-chlorophenyl)carbonyl-3-(5-ethanoyl-2,6-dimethyl-pyrimidin-4-yl)sulfanyl-azepan-2-one

Systemtic Name: (3S)-1-(4-chlorophenyl)carbonyl-3-(5-ethanoyl-2,6-dimethyl-pyrimidin-4-yl)sulfanyl-azepan-2-one Openeye Name: (3S)-3-(5-acetyl-2,6-dimethyl-pyrimidin-4-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one CAS Name: (3S)-3-[(5-acetyl-2,6-dimethyl-4-pyrimidinyl)thio]-1-[(4-chlorophenyl)-oxomethyl]-2-azepanone IUPAC Name: (3S)-3-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one Traditional Name: (3S)-3-[(5-acetyl-2,6-dimethyl-pyrimidin-4-yl)thio]-1-(4-chlorobenzoyl)azepan-2-one Formula: C21H22ClN3O3S MolecularWeight: 431.93568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)C)SC2CCCCN(C2=O)C(=O)C3=CC=C(C=C3)Cl)C(=O)C

Isomeric SMILES

CC1=C(C(=NC(=N1)C)S[C@H]2CCCCN(C2=O)C(=O)C3=CC=C(C=C3)Cl)C(=O)C

InChI

InChI=1S/C21H22ClN3O3S/c1-12-18(13(2)26)19(24-14(3)23-12)29-17-6-4-5-11-25(21(17)28)20(27)15-7-9-16(22)10-8-15/h7-10,17H,4-6,11H2,1-3H3/t17-/m0/s1