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

Systemtic Name: 6-methyl-5-[(2S)-2-methylbutyl]-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one Openeye Name: 6-methyl-5-[(2S)-2-methylbutyl]-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one CAS Name: 6-methyl-5-[(2S)-2-methylbutyl]-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one IUPAC Name: 6-methyl-5-[(2S)-2-methylbutyl]-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one Traditional Name: 6-methyl-5-[(2S)-2-methylbutyl]-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one Formula: C21H29N6OS+ MolecularWeight: 413.55956

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C4=NC=CC=N4)C

Isomeric SMILES

CC[C@H](C)CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C4=NC=CC=N4)C

InChI

InChI=1S/C21H28N6OS/c1-4-14(2)12-16-15(3)29-20-18(16)19(28)24-17(25-20)13-26-8-10-27(11-9-26)21-22-6-5-7-23-21/h5-7,14H,4,8-13H2,1-3H3,(H,24,25,28)/p+1/t14-/m0/s1