2-[[2-methoxy-5-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]methylsulfanyl]ethanoic acid

Systemtic Name: 2-[[2-methoxy-5-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]methylsulfanyl]ethanoic acid Openeye Name: 2-[[2-methoxy-5-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid CAS Name: 2-[[2-methoxy-5-[(E)-1-oxo-3-(1-phenyl-4-pyrazolyl)prop-2-enyl]phenyl]methylthio]acetic acid IUPAC Name: 2-[[2-methoxy-5-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid Traditional Name: 2-[[2-methoxy-5-[(E)-3-(1-phenylpyrazol-4-yl)acryloyl]benzyl]thio]acetic acid Formula: C22H20N2O4S MolecularWeight: 408.4702

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)C=CC2=CN(N=C2)C3=CC=CC=C3)CSCC(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)/C=C/C2=CN(N=C2)C3=CC=CC=C3)CSCC(=O)O

InChI

InChI=1S/C22H20N2O4S/c1-28-21-10-8-17(11-18(21)14-29-15-22(26)27)20(25)9-7-16-12-23-24(13-16)19-5-3-2-4-6-19/h2-13H,14-15H2,1H3,(H,26,27)/b9-7+