(4-oxidanylidene-4-thiophen-2-yl-butyl) (E)-3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)prop-2-enoate

Systemtic Name: (4-oxidanylidene-4-thiophen-2-yl-butyl) (E)-3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)prop-2-enoate Openeye Name: [4-oxo-4-(2-thienyl)butyl] (E)-3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)prop-2-enoate CAS Name: (E)-3-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-2-propenoic acid (4-oxo-4-thiophen-2-ylbutyl) ester IUPAC Name: (4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate Traditional Name: (E)-3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)acrylic acid [4-keto-4-(2-thienyl)butyl] ester Formula: C22H22N2O3S MolecularWeight: 394.48668

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC=CC=C2)C)C=CC(=O)OCCCC(=O)C3=CC=CS3

Isomeric SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)/C=C/C(=O)OCCCC(=O)C3=CC=CS3

InChI

InChI=1S/C22H22N2O3S/c1-16-19(17(2)24(23-16)18-8-4-3-5-9-18)12-13-22(26)27-14-6-10-20(25)21-11-7-15-28-21/h3-5,7-9,11-13,15H,6,10,14H2,1-2H3/b13-12+