4-[[(E)-2-cyano-3-[1-(phenylmethyl)-3-thiophen-2-yl-pyrazol-4-yl]prop-2-enoyl]amino]benzoic acid

Systemtic Name: 4-[[(E)-2-cyano-3-[1-(phenylmethyl)-3-thiophen-2-yl-pyrazol-4-yl]prop-2-enoyl]amino]benzoic acid Openeye Name: 4-[[(E)-3-[1-benzyl-3-(2-thienyl)pyrazol-4-yl]-2-cyano-prop-2-enoyl]amino]benzoic acid CAS Name: 4-[[(E)-2-cyano-1-oxo-3-[1-(phenylmethyl)-3-thiophen-2-yl-4-pyrazolyl]prop-2-enyl]amino]benzoic acid IUPAC Name: 4-[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid Traditional Name: 4-[[(E)-3-[1-benzyl-3-(2-thienyl)pyrazol-4-yl]-2-cyano-acryloyl]amino]benzoic acid Formula: C25H18N4O3S MolecularWeight: 454.50042

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=CS3)C=C(C#N)C(=O)NC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=CS3)/C=C(\C#N)/C(=O)NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C25H18N4O3S/c26-14-19(24(30)27-21-10-8-18(9-11-21)25(31)32)13-20-16-29(15-17-5-2-1-3-6-17)28-23(20)22-7-4-12-33-22/h1-13,16H,15H2,(H,27,30)(H,31,32)/b19-13+