3-(azepan-1-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(phenylmethyl)pyrrole-2,5-dione

Systemtic Name: 3-(azepan-1-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(phenylmethyl)pyrrole-2,5-dione Openeye Name: 3-(azepan-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-pyrrole-2,5-dione CAS Name: 3-(1-azepanyl)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-(phenylmethyl)pyrrole-2,5-dione IUPAC Name: 3-(azepan-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione Traditional Name: 3-(azepan-1-yl)-1-benzyl-4-[(4,6-dimethylpyrimidin-2-yl)thio]-3-pyrroline-2,5-quinone Formula: C23H26N4O2S MolecularWeight: 422.54314

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SC2=C(C(=O)N(C2=O)CC3=CC=CC=C3)N4CCCCCC4)C

Isomeric SMILES

CC1=CC(=NC(=N1)SC2=C(C(=O)N(C2=O)CC3=CC=CC=C3)N4CCCCCC4)C

InChI

InChI=1S/C23H26N4O2S/c1-16-14-17(2)25-23(24-16)30-20-19(26-12-8-3-4-9-13-26)21(28)27(22(20)29)15-18-10-6-5-7-11-18/h5-7,10-11,14H,3-4,8-9,12-13,15H2,1-2H3