1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-pyrimidin-2-ylsulfanyl-ethanone

Systemtic Name: 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-pyrimidin-2-ylsulfanyl-ethanone Openeye Name: 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-pyrimidin-2-ylsulfanyl-ethanone CAS Name: 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-3-pyrrolyl]-2-(2-pyrimidinylthio)ethanone IUPAC Name: 1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone Traditional Name: 1-(1-homoveratryl-2,5-dimethyl-pyrrol-3-yl)-2-(2-pyrimidylthio)ethanone Formula: C22H25N3O3S MolecularWeight: 411.5172

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC2=CC(=C(C=C2)OC)OC)C)C(=O)CSC3=NC=CC=N3

Isomeric SMILES

CC1=CC(=C(N1CCC2=CC(=C(C=C2)OC)OC)C)C(=O)CSC3=NC=CC=N3

InChI

InChI=1S/C22H25N3O3S/c1-15-12-18(19(26)14-29-22-23-9-5-10-24-22)16(2)25(15)11-8-17-6-7-20(27-3)21(13-17)28-4/h5-7,9-10,12-13H,8,11,14H2,1-4H3