methyl 5-aminocarbonyl-2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanoylamino]-4-methyl-thiophene-3-carboxylate

Systemtic Name: methyl 5-aminocarbonyl-2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanoylamino]-4-methyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]amino]-5-carbamoyl-4-methyl-thiophene-3-carboxylate CAS Name: 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]-5-carbamoyl-4-methyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate Traditional Name: 5-carbamoyl-4-methyl-2-[[2-(4-piperonylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylic acid methyl ester Formula: C22H27N4O6S+ MolecularWeight: 475.53798

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=O)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C(=O)N

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=O)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C(=O)N

InChI

InChI=1S/C22H26N4O6S/c1-13-18(22(29)30-2)21(33-19(13)20(23)28)24-17(27)11-26-7-5-25(6-8-26)10-14-3-4-15-16(9-14)32-12-31-15/h3-4,9H,5-8,10-12H2,1-2H3,(H2,23,28)(H,24,27)/p+1