[4-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] thiophene-2-sulfonate

Systemtic Name: [4-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] thiophene-2-sulfonate Openeye Name: [4-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] thiophene-2-sulfonate CAS Name: 2-thiophenesulfonic acid [4-[[2-(methylthio)-6-phenyl-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] thiophene-2-sulfonate Traditional Name: thiophene-2-sulfonic acid [4-[[2-(methylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C21H17N3O3S3 MolecularWeight: 455.57298

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=CC(=N1)NC2=CC=C(C=C2)OS(=O)(=O)C3=CC=CS3)C4=CC=CC=C4

Isomeric SMILES

CSC1=NC(=CC(=N1)NC2=CC=C(C=C2)OS(=O)(=O)C3=CC=CS3)C4=CC=CC=C4

InChI

InChI=1S/C21H17N3O3S3/c1-28-21-23-18(15-6-3-2-4-7-15)14-19(24-21)22-16-9-11-17(12-10-16)27-30(25,26)20-8-5-13-29-20/h2-14H,1H3,(H,22,23,24)