2-[[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

Systemtic Name: 2-[[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one Openeye Name: 2-[[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]methyl]-5-(2-thienyl)-3H-thieno[2,3-d]pyrimidin-4-one CAS Name: 2-[[4-(3-methyl-1-oxobutyl)-1-piperazin-1-iumyl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one IUPAC Name: 2-[[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one Traditional Name: 2-[(4-isovalerylpiperazin-1-ium-1-yl)methyl]-5-(2-thienyl)-3H-thieno[2,3-d]pyrimidin-4-one Formula: C20H25N4O2S2+ MolecularWeight: 417.5681

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)N1CC[NH+](CC1)CC2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

Isomeric SMILES

CC(C)CC(=O)N1CC[NH+](CC1)CC2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

InChI

InChI=1S/C20H24N4O2S2/c1-13(2)10-17(25)24-7-5-23(6-8-24)11-16-21-19(26)18-14(12-28-20(18)22-16)15-4-3-9-27-15/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,21,22,26)/p+1