[2-(1-adamantyl)-2-oxidanylidene-ethyl] 3-(1-phenyl-3-thiophen-2-yl-pyrazol-4-yl)prop-2-enoate

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] 3-(1-phenyl-3-thiophen-2-yl-pyrazol-4-yl)prop-2-enoate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] 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 [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 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-(1-adamantyl)-2-keto-ethyl] ester Formula: C28H28N2O3S MolecularWeight: 472.59852

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)COC(=O)C=CC4=CN(N=C4C5=CC=CS5)C6=CC=CC=C6

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)COC(=O)C=CC4=CN(N=C4C5=CC=CS5)C6=CC=CC=C6

InChI

InChI=1S/C28H28N2O3S/c31-25(28-14-19-11-20(15-28)13-21(12-19)16-28)18-33-26(32)9-8-22-17-30(23-5-2-1-3-6-23)29-27(22)24-7-4-10-34-24/h1-10,17,19-21H,11-16,18H2