(2Z)-7-(azepan-1-ium-1-ylmethyl)-6-oxidanyl-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one

Systemtic Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-6-oxidanyl-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one Openeye Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-6-hydroxy-2-(2-thienylmethylene)benzofuran-3-one CAS Name: (2Z)-7-(1-azepan-1-iumylmethyl)-6-hydroxy-2-(thiophen-2-ylmethylidene)-3-benzofuranone IUPAC Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-6-hydroxy-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one Traditional Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-6-hydroxy-2-(2-thenylidene)coumaran-3-one Formula: C20H22NO3S+ MolecularWeight: 356.45858

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=C(C=CC3=C2OC(=CC4=CC=CS4)C3=O)O

Isomeric SMILES

C1CCC[NH+](CC1)CC2=C(C=CC3=C2O/C(=C\C4=CC=CS4)/C3=O)O

InChI

InChI=1S/C20H21NO3S/c22-17-8-7-15-19(23)18(12-14-6-5-11-25-14)24-20(15)16(17)13-21-9-3-1-2-4-10-21/h5-8,11-12,22H,1-4,9-10,13H2/p+1/b18-12-