4-[(3-chloranyl-4-pyrimidin-2-ylsulfanyl-phenyl)amino]-7-methoxy-6-nitro-quinoline-3-carbonitrile

Systemtic Name: 4-[(3-chloranyl-4-pyrimidin-2-ylsulfanyl-phenyl)amino]-7-methoxy-6-nitro-quinoline-3-carbonitrile Openeye Name: 4-(3-chloro-4-pyrimidin-2-ylsulfanyl-anilino)-7-methoxy-6-nitro-quinoline-3-carbonitrile CAS Name: 4-[3-chloro-4-(2-pyrimidinylthio)anilino]-7-methoxy-6-nitro-3-quinolinecarbonitrile IUPAC Name: 4-(3-chloro-4-pyrimidin-2-ylsulfanylanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile Traditional Name: 4-[3-chloro-4-(2-pyrimidylthio)anilino]-7-methoxy-6-nitro-quinoline-3-carbonitrile Formula: C21H13ClN6O3S MolecularWeight: 464.88432

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)SC4=NC=CC=N4)Cl)C#N)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)SC4=NC=CC=N4)Cl)C#N)[N+](=O)[O-]

InChI

InChI=1S/C21H13ClN6O3S/c1-31-18-9-16-14(8-17(18)28(29)30)20(12(10-23)11-26-16)27-13-3-4-19(15(22)7-13)32-21-24-5-2-6-25-21/h2-9,11H,1H3,(H,26,27)