N-[(1S)-2-morpholin-4-ium-4-yl-1-phenyl-ethyl]-5-nitro-1-benzothiophene-2-carboxamide

Systemtic Name: N-[(1S)-2-morpholin-4-ium-4-yl-1-phenyl-ethyl]-5-nitro-1-benzothiophene-2-carboxamide Openeye Name: N-[(1S)-2-morpholin-4-ium-4-yl-1-phenyl-ethyl]-5-nitro-benzothiophene-2-carboxamide CAS Name: N-[(1S)-2-(4-morpholin-4-iumyl)-1-phenylethyl]-5-nitro-1-benzothiophene-2-carboxamide IUPAC Name: N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-5-nitro-1-benzothiophene-2-carboxamide Traditional Name: N-[(1S)-2-morpholin-4-ium-4-yl-1-phenyl-ethyl]-5-nitro-benzothiophene-2-carboxamide Formula: C21H22N3O4S+ MolecularWeight: 412.48208

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC[NH+]1CC(C2=CC=CC=C2)NC(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-]

Isomeric SMILES

C1COCC[NH+]1C[C@H](C2=CC=CC=C2)NC(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O4S/c25-21(20-13-16-12-17(24(26)27)6-7-19(16)29-20)22-18(15-4-2-1-3-5-15)14-23-8-10-28-11-9-23/h1-7,12-13,18H,8-11,14H2,(H,22,25)/p+1/t18-/m1/s1