5-nitro-N-[(3S)-1-(phenylmethyl)pyrrolidin-1-ium-3-yl]-1-benzothiophene-2-carboxamide

Systemtic Name: 5-nitro-N-[(3S)-1-(phenylmethyl)pyrrolidin-1-ium-3-yl]-1-benzothiophene-2-carboxamide Openeye Name: N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-nitro-benzothiophene-2-carboxamide CAS Name: 5-nitro-N-[(3S)-1-(phenylmethyl)-3-pyrrolidin-1-iumyl]-1-benzothiophene-2-carboxamide IUPAC Name: N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-nitro-1-benzothiophene-2-carboxamide Traditional Name: N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-nitro-benzothiophene-2-carboxamide Formula: C20H20N3O3S+ MolecularWeight: 382.4561

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC1NC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-])CC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](C[C@H]1NC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-])CC4=CC=CC=C4

InChI

InChI=1S/C20H19N3O3S/c24-20(19-11-15-10-17(23(25)26)6-7-18(15)27-19)21-16-8-9-22(13-16)12-14-4-2-1-3-5-14/h1-7,10-11,16H,8-9,12-13H2,(H,21,24)/p+1/t16-/m0/s1