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

Systemtic Name: 5,6-dimethyl-2-[[4-(5-pyrrolidin-1-ylsulfonylpyridin-2-yl)piperazin-1-ium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one Openeye Name: 5,6-dimethyl-2-[[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one CAS Name: 5,6-dimethyl-2-[[4-[5-(1-pyrrolidinylsulfonyl)-2-pyridinyl]-1-piperazin-1-iumyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one IUPAC Name: 5,6-dimethyl-2-[[4-(5-pyrrolidin-1-ylsulfonylpyridin-2-yl)piperazin-1-ium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one Traditional Name: 5,6-dimethyl-2-[[4-(5-pyrrolidinosulfonyl-2-pyridyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one Formula: C22H29N6O3S2+ MolecularWeight: 489.63406

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C4=NC=C(C=C4)S(=O)(=O)N5CCCC5)C

Isomeric SMILES

CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C4=NC=C(C=C4)S(=O)(=O)N5CCCC5)C

InChI

InChI=1S/C22H28N6O3S2/c1-15-16(2)32-22-20(15)21(29)24-18(25-22)14-26-9-11-27(12-10-26)19-6-5-17(13-23-19)33(30,31)28-7-3-4-8-28/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,24,25,29)/p+1