(3R)-3-phenyl-6-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]carbonyl-3,4-dihydroisochromen-1-one

Systemtic Name: (3R)-3-phenyl-6-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]carbonyl-3,4-dihydroisochromen-1-one Openeye Name: (3R)-3-phenyl-6-[4-(3-thienylmethyl)piperazin-4-ium-1-carbonyl]isochroman-1-one CAS Name: (3R)-6-[oxo-[4-(3-thiophenylmethyl)-1-piperazin-4-iumyl]methyl]-3-phenyl-3,4-dihydro-1H-2-benzopyran-1-one IUPAC Name: (3R)-3-phenyl-6-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]-3,4-dihydroisochromen-1-one Traditional Name: (3R)-3-phenyl-6-[4-(3-thenyl)piperazin-4-ium-1-carbonyl]isochroman-1-one Formula: C25H25N2O3S+ MolecularWeight: 433.5426

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CSC=C2)C(=O)C3=CC4=C(C=C3)C(=O)OC(C4)C5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CSC=C2)C(=O)C3=CC4=C(C=C3)C(=O)O[C@H](C4)C5=CC=CC=C5

InChI

InChI=1S/C25H24N2O3S/c28-24(27-11-9-26(10-12-27)16-18-8-13-31-17-18)20-6-7-22-21(14-20)15-23(30-25(22)29)19-4-2-1-3-5-19/h1-8,13-14,17,23H,9-12,15-16H2/p+1/t23-/m1/s1