5-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Systemtic Name: 5-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one Openeye Name: 5-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one CAS Name: 5-phenyl-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one IUPAC Name: 5-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one Traditional Name: 5-phenyl-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one Formula: C21H21N6OS+ MolecularWeight: 405.49604

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)N2)C5=NC=CC=N5

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)N2)C5=NC=CC=N5

InChI

InChI=1S/C21H20N6OS/c28-19-18-16(15-5-2-1-3-6-15)14-29-20(18)25-17(24-19)13-26-9-11-27(12-10-26)21-22-7-4-8-23-21/h1-8,14H,9-13H2,(H,24,25,28)/p+1