5,6-dimethyl-2-[[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Systemtic Name: 5,6-dimethyl-2-[[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one Openeye Name: 5,6-dimethyl-2-[[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one CAS Name: 5,6-dimethyl-2-[[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one IUPAC Name: 5,6-dimethyl-2-[[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one Traditional Name: 5,6-dimethyl-2-[[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one Formula: C22H23N6O3S+ MolecularWeight: 451.52142

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C4=C5C=CN=CC5=C(C=C4)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C4=C5C=CN=CC5=C(C=C4)[N+](=O)[O-])C

InChI

InChI=1S/C22H22N6O3S/c1-13-14(2)32-22-20(13)21(29)24-19(25-22)12-26-7-9-27(10-8-26)17-3-4-18(28(30)31)16-11-23-6-5-15(16)17/h3-6,11H,7-10,12H2,1-2H3,(H,24,25,29)/p+1