4-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-2-thiophen-2-yl-pyrimidine-5-carboxylic acid

Systemtic Name: 4-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-2-thiophen-2-yl-pyrimidine-5-carboxylic acid Openeye Name: 4-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-2-(2-thienyl)pyrimidine-5-carboxylic acid CAS Name: 4-[(4-tert-butylphenyl)methylthio]-6-methyl-2-thiophen-2-yl-5-pyrimidinecarboxylic acid IUPAC Name: 4-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid Traditional Name: 4-[(4-tert-butylbenzyl)thio]-6-methyl-2-(2-thienyl)pyrimidine-5-carboxylic acid Formula: C21H22N2O2S2 MolecularWeight: 398.54158

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)C2=CC=CS2)SCC3=CC=C(C=C3)C(C)(C)C)C(=O)O

Isomeric SMILES

CC1=C(C(=NC(=N1)C2=CC=CS2)SCC3=CC=C(C=C3)C(C)(C)C)C(=O)O

InChI

InChI=1S/C21H22N2O2S2/c1-13-17(20(24)25)19(23-18(22-13)16-6-5-11-26-16)27-12-14-7-9-15(10-8-14)21(2,3)4/h5-11H,12H2,1-4H3,(H,24,25)