tert-butyl 5-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]-1-benzothiophene-2-carboxylate

Systemtic Name: tert-butyl 5-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]-1-benzothiophene-2-carboxylate Openeye Name: tert-butyl 5-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzothiophene-2-carboxylate CAS Name: 5-[4-[[[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonylamino]-oxomethyl]phenyl]-1-benzothiophene-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 5-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]-1-benzothiophene-2-carboxylate Traditional Name: 5-[4-[[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonylcarbamoyl]phenyl]benzothiophene-2-carboxylic acid tert-butyl ester Formula: C34H31N3O7S3 MolecularWeight: 689.82084

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=CC2=C(S1)C=CC(=C2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NCCSC5=CC=CC=C5)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)C1=CC2=C(S1)C=CC(=C2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NCCSC5=CC=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C34H31N3O7S3/c1-34(2,3)44-33(39)31-20-25-19-24(13-16-30(25)46-31)22-9-11-23(12-10-22)32(38)36-47(42,43)27-14-15-28(29(21-27)37(40)41)35-17-18-45-26-7-5-4-6-8-26/h4-16,19-21,35H,17-18H2,1-3H3,(H,36,38)