[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-yl-pyrazol-4-yl)prop-2-enoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-yl-pyrazol-4-yl)prop-2-enoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (E)-3-[1-phenyl-3-(2-thienyl)pyrazol-4-yl]prop-2-enoate CAS Name: (E)-3-(1-phenyl-3-thiophen-2-yl-4-pyrazolyl)-2-propenoic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate Traditional Name: (E)-3-[1-phenyl-3-(2-thienyl)pyrazol-4-yl]acrylic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C27H26N5O3S+ MolecularWeight: 500.59204

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)COC(=O)C=CC3=CN(N=C3C4=CC=CS4)C5=CC=CC=C5

Isomeric SMILES

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)COC(=O)/C=C/C3=CN(N=C3C4=CC=CS4)C5=CC=CC=C5

InChI

InChI=1S/C27H25N5O3S/c33-25(31-16-14-30(15-17-31)24-10-4-5-13-28-24)20-35-26(34)12-11-21-19-32(22-7-2-1-3-8-22)29-27(21)23-9-6-18-36-23/h1-13,18-19H,14-17,20H2/p+1/b12-11+