tert-butyl 4-[(E)-1-[5-cyano-6-(4-nitrophenyl)sulfanyl-pyridin-3-yl]but-1-en-2-yl]benzoate

Systemtic Name: tert-butyl 4-[(E)-1-[5-cyano-6-(4-nitrophenyl)sulfanyl-pyridin-3-yl]but-1-en-2-yl]benzoate Openeye Name: tert-butyl 4-[(1E)-1-[[5-cyano-6-(4-nitrophenyl)sulfanyl-3-pyridyl]methylene]propyl]benzoate CAS Name: 4-[(E)-1-[5-cyano-6-[(4-nitrophenyl)thio]-3-pyridinyl]but-1-en-2-yl]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 4-[(E)-1-[5-cyano-6-(4-nitrophenyl)sulfanylpyridin-3-yl]but-1-en-2-yl]benzoate Traditional Name: 4-[(E)-2-[5-cyano-6-[(4-nitrophenyl)thio]-3-pyridyl]-1-ethyl-vinyl]benzoic acid tert-butyl ester Formula: C27H25N3O4S MolecularWeight: 487.5701

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=CN=C(C(=C1)C#N)SC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)C(=O)OC(C)(C)C

Isomeric SMILES

CC/C(=C\C1=CN=C(C(=C1)C#N)SC2=CC=C(C=C2)[N+](=O)[O-])/C3=CC=C(C=C3)C(=O)OC(C)(C)C

InChI

InChI=1S/C27H25N3O4S/c1-5-19(20-6-8-21(9-7-20)26(31)34-27(2,3)4)14-18-15-22(16-28)25(29-17-18)35-24-12-10-23(11-13-24)30(32)33/h6-15,17H,5H2,1-4H3/b19-14+