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

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] (E)-3-(1-phenyl-3-thiophen-2-yl-pyrazol-4-yl)prop-2-enoate Openeye Name: [2-(1-adamantylamino)-2-oxo-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-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] (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-(1-adamantylamino)-2-keto-ethyl] ester Formula: C28H29N3O3S MolecularWeight: 487.61316

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)/C=C/C4=CN(N=C4C5=CC=CS5)C6=CC=CC=C6

InChI

InChI=1S/C28H29N3O3S/c32-25(29-28-14-19-11-20(15-28)13-21(12-19)16-28)18-34-26(33)9-8-22-17-31(23-5-2-1-3-6-23)30-27(22)24-7-4-10-35-24/h1-10,17,19-21H,11-16,18H2,(H,29,32)/b9-8+