(3,3-dimethyl-2-oxidanylidene-butyl) (E)-3-[1-(phenylmethyl)-3-thiophen-2-yl-pyrazol-4-yl]prop-2-enoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) (E)-3-[1-(phenylmethyl)-3-thiophen-2-yl-pyrazol-4-yl]prop-2-enoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) (E)-3-[1-benzyl-3-(2-thienyl)pyrazol-4-yl]prop-2-enoate CAS Name: (E)-3-[1-(phenylmethyl)-3-thiophen-2-yl-4-pyrazolyl]-2-propenoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate Traditional Name: (E)-3-[1-benzyl-3-(2-thienyl)pyrazol-4-yl]acrylic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C23H24N2O3S MolecularWeight: 408.51326

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C=CC1=CN(N=C1C2=CC=CS2)CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)/C=C/C1=CN(N=C1C2=CC=CS2)CC3=CC=CC=C3

InChI

InChI=1S/C23H24N2O3S/c1-23(2,3)20(26)16-28-21(27)12-11-18-15-25(14-17-8-5-4-6-9-17)24-22(18)19-10-7-13-29-19/h4-13,15H,14,16H2,1-3H3/b12-11+