(2S)-3-(1-benzofuran-2-ylcarbonyl)-1-[3-(dimethylazaniumyl)propyl]-5-oxidanylidene-2-thiophen-2-yl-2H-pyrrol-4-olate

Systemtic Name: (2S)-3-(1-benzofuran-2-ylcarbonyl)-1-[3-(dimethylazaniumyl)propyl]-5-oxidanylidene-2-thiophen-2-yl-2H-pyrrol-4-olate Openeye Name: (2S)-3-(benzofuran-2-carbonyl)-1-[3-(dimethylammonio)propyl]-5-oxo-2-(2-thienyl)-2H-pyrrol-4-olate CAS Name: (2S)-3-[2-benzofuranyl(oxo)methyl]-1-[3-(dimethylammonio)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate IUPAC Name: (2S)-3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylazaniumyl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate Traditional Name: (5S)-4-(benzofuran-2-carbonyl)-1-[3-(dimethylammonio)propyl]-2-keto-5-(2-thienyl)-3-pyrrolin-3-olate Formula: C22H22N2O4S MolecularWeight: 410.48608

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCCN1C(C(=C(C1=O)[O-])C(=O)C2=CC3=CC=CC=C3O2)C4=CC=CS4

Isomeric SMILES

C[NH+](C)CCCN1[C@@H](C(=C(C1=O)[O-])C(=O)C2=CC3=CC=CC=C3O2)C4=CC=CS4

InChI

InChI=1S/C22H22N2O4S/c1-23(2)10-6-11-24-19(17-9-5-12-29-17)18(21(26)22(24)27)20(25)16-13-14-7-3-4-8-15(14)28-16/h3-5,7-9,12-13,19,26H,6,10-11H2,1-2H3/t19-/m1/s1