7-[4-[(5-bromanylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]carbonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

Systemtic Name: 7-[4-[(5-bromanylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]carbonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one Openeye Name: 7-[4-[(5-bromo-2-thienyl)methyl]piperazin-4-ium-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one CAS Name: 7-[[4-[(5-bromo-2-thiophenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one IUPAC Name: 7-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one Traditional Name: 7-[4-[(5-bromo-2-thienyl)methyl]piperazin-4-ium-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one Formula: C19H21BrN3O2S2+ MolecularWeight: 467.42294

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Descriptors Computed from Structure

Canonical SMILES:

C1CSC2=C(C=C(C=C2)C(=O)N3CC[NH+](CC3)CC4=CC=C(S4)Br)NC1=O

Isomeric SMILES

C1CSC2=C(C=C(C=C2)C(=O)N3CC[NH+](CC3)CC4=CC=C(S4)Br)NC1=O

InChI

InChI=1S/C19H20BrN3O2S2/c20-17-4-2-14(27-17)12-22-6-8-23(9-7-22)19(25)13-1-3-16-15(11-13)21-18(24)5-10-26-16/h1-4,11H,5-10,12H2,(H,21,24)/p+1