[2-(3,4-dimethylphenyl)sulfanylpyridin-3-yl]-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone

Systemtic Name: [2-(3,4-dimethylphenyl)sulfanylpyridin-3-yl]-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone Openeye Name: [2-(3,4-dimethylphenyl)sulfanyl-3-pyridyl]-[4-(8-nitro-5-isoquinolyl)piperazin-1-yl]methanone CAS Name: [2-[(3,4-dimethylphenyl)thio]-3-pyridinyl]-[4-(8-nitro-5-isoquinolinyl)-1-piperazinyl]methanone IUPAC Name: [2-(3,4-dimethylphenyl)sulfanylpyridin-3-yl]-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone Traditional Name: [2-[(3,4-dimethylphenyl)thio]-3-pyridyl]-[4-(8-nitro-5-isoquinolyl)piperazino]methanone Formula: C27H25N5O3S MolecularWeight: 499.5841

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)SC2=C(C=CC=N2)C(=O)N3CCN(CC3)C4=C5C=CN=CC5=C(C=C4)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)SC2=C(C=CC=N2)C(=O)N3CCN(CC3)C4=C5C=CN=CC5=C(C=C4)[N+](=O)[O-])C

InChI

InChI=1S/C27H25N5O3S/c1-18-5-6-20(16-19(18)2)36-26-22(4-3-10-29-26)27(33)31-14-12-30(13-15-31)24-7-8-25(32(34)35)23-17-28-11-9-21(23)24/h3-11,16-17H,12-15H2,1-2H3