2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-5-methyl-4-oxidanylidene-thieno[2,3-d]pyrimidin-3-yl]-N-(3-chloranyl-4-methyl-phenyl)ethanamide

Systemtic Name: 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-5-methyl-4-oxidanylidene-thieno[2,3-d]pyrimidin-3-yl]-N-(3-chloranyl-4-methyl-phenyl)ethanamide Openeye Name: 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-5-methyl-4-oxo-thieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methyl-phenyl)acetamide CAS Name: 2-[6-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-5-methyl-4-oxo-3-thieno[2,3-d]pyrimidinyl]-N-(3-chloro-4-methylphenyl)acetamide IUPAC Name: 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide Traditional Name: N-(3-chloro-4-methyl-phenyl)-2-[4-keto-5-methyl-6-(4-piperonylpiperazin-4-ium-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide Formula: C29H29ClN5O5S+ MolecularWeight: 595.08906

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)CN2C=NC3=C(C2=O)C(=C(S3)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6)C)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)CN2C=NC3=C(C2=O)C(=C(S3)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6)C)Cl

InChI

InChI=1S/C29H28ClN5O5S/c1-17-3-5-20(12-21(17)30)32-24(36)14-35-15-31-27-25(28(35)37)18(2)26(41-27)29(38)34-9-7-33(8-10-34)13-19-4-6-22-23(11-19)40-16-39-22/h3-6,11-12,15H,7-10,13-14,16H2,1-2H3,(H,32,36)/p+1