3-[(6-chloranyl-1-benzothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylcarbonyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid

Systemtic Name: 3-[(6-chloranyl-1-benzothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylcarbonyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid Openeye Name: 3-[(6-chlorobenzothiophen-2-yl)sulfonylamino]-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid CAS Name: 3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-[oxo(1-pyrrolidinyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid IUPAC Name: 3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid Traditional Name: 3-[(6-chlorobenzothiophen-2-yl)sulfonylamino]-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid Formula: C23H23ClN3O5S2+ MolecularWeight: 521.02882

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C(=O)[N+]2(CC3=CC=CC=C3CC2NS(=O)(=O)C4=CC5=C(S4)C=C(C=C5)Cl)C(=O)O

Isomeric SMILES

C1CCN(C1)C(=O)[N+]2(CC3=CC=CC=C3CC2NS(=O)(=O)C4=CC5=C(S4)C=C(C=C5)Cl)C(=O)O

InChI

InChI=1S/C23H22ClN3O5S2/c24-18-8-7-16-12-21(33-19(16)13-18)34(31,32)25-20-11-15-5-1-2-6-17(15)14-27(20,23(29)30)22(28)26-9-3-4-10-26/h1-2,5-8,12-13,20,25H,3-4,9-11,14H2/p+1