1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]ethanone Openeye Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(3-thienylmethyl)piperazin-1-ium-1-yl]ethanone CAS Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(3-thiophenylmethyl)-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]ethanone Traditional Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(3-thenyl)piperazin-1-ium-1-yl]ethanone Formula: C21H28N3OS2+ MolecularWeight: 402.59652

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)C[NH+]3CCN(CC3)CC4=CSC=C4

Isomeric SMILES

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)C[NH+]3CCN(CC3)CC4=CSC=C4

InChI

InChI=1S/C21H27N3OS2/c1-17-6-8-24(19-4-2-3-5-20(19)27-17)21(25)15-23-11-9-22(10-12-23)14-18-7-13-26-16-18/h2-5,7,13,16-17H,6,8-12,14-15H2,1H3/p+1/t17-/m0/s1