[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-chloranyl-6-fluoranyl-1-benzothiophen-2-yl)methanone

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-chloranyl-6-fluoranyl-1-benzothiophen-2-yl)methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-chloro-6-fluoro-benzothiophen-2-yl)methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone Traditional Name: (3-chloro-6-fluoro-benzothiophen-2-yl)-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C21H19ClFN2O3S+ MolecularWeight: 433.903563

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=C(C5=C(S4)C=C(C=C5)F)Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=C(C5=C(S4)C=C(C=C5)F)Cl

InChI

InChI=1S/C21H18ClFN2O3S/c22-19-15-3-2-14(23)10-18(15)29-20(19)21(26)25-7-5-24(6-8-25)11-13-1-4-16-17(9-13)28-12-27-16/h1-4,9-10H,5-8,11-12H2/p+1