N-[3-(4-methylphenyl)carbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanamide

Systemtic Name: N-[3-(4-methylphenyl)carbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanamide Openeye Name: N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide CAS Name: N-[3-[(4-methylphenyl)-oxomethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide Traditional Name: N-(3-p-toluoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetamide Formula: C26H30N5O2S+ MolecularWeight: 476.6137

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)C2=C(SC3=C2CCCC3)NC(=O)C[NH+]4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)C2=C(SC3=C2CCCC3)NC(=O)C[NH+]4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C26H29N5O2S/c1-18-7-9-19(10-8-18)24(33)23-20-5-2-3-6-21(20)34-25(23)29-22(32)17-30-13-15-31(16-14-30)26-27-11-4-12-28-26/h4,7-12H,2-3,5-6,13-17H2,1H3,(H,29,32)/p+1