ethyl 2-[4-chloranyl-6-[[4-(4-cyanophenyl)phenyl]amino]pyrimidin-2-yl]sulfanyloctanoate

Systemtic Name: ethyl 2-[4-chloranyl-6-[[4-(4-cyanophenyl)phenyl]amino]pyrimidin-2-yl]sulfanyloctanoate Openeye Name: ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate CAS Name: 2-[[4-chloro-6-[4-(4-cyanophenyl)anilino]-2-pyrimidinyl]thio]octanoic acid ethyl ester IUPAC Name: ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate Traditional Name: 2-[[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]thio]caprylic acid ethyl ester Formula: C27H29ClN4O2S MolecularWeight: 509.06276

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C(=O)OCC)SC1=NC(=CC(=N1)Cl)NC2=CC=C(C=C2)C3=CC=C(C=C3)C#N

Isomeric SMILES

CCCCCCC(C(=O)OCC)SC1=NC(=CC(=N1)Cl)NC2=CC=C(C=C2)C3=CC=C(C=C3)C#N

InChI

InChI=1S/C27H29ClN4O2S/c1-3-5-6-7-8-23(26(33)34-4-2)35-27-31-24(28)17-25(32-27)30-22-15-13-21(14-16-22)20-11-9-19(18-29)10-12-20/h9-17,23H,3-8H2,1-2H3,(H,30,31,32)