(3,3-dimethyl-2-oxidanylidene-butyl) 3-(1-phenyl-3-thiophen-2-yl-pyrazol-4-yl)prop-2-enoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 3-(1-phenyl-3-thiophen-2-yl-pyrazol-4-yl)prop-2-enoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 3-[1-phenyl-3-(2-thienyl)pyrazol-4-yl]prop-2-enoate CAS Name: 3-(1-phenyl-3-thiophen-2-yl-4-pyrazolyl)-2-propenoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate Traditional Name: 3-[1-phenyl-3-(2-thienyl)pyrazol-4-yl]acrylic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C22H22N2O3S MolecularWeight: 394.48668

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22N2O3S/c1-22(2,3)19(25)15-27-20(26)12-11-16-14-24(17-8-5-4-6-9-17)23-21(16)18-10-7-13-28-18/h4-14H,15H2,1-3H3