2-[2-(4-chloranyl-3-methyl-phenyl)-2-oxidanylidene-ethyl]sulfanyl-4-oxidanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile hydrate

Systemtic Name: 2-[2-(4-chloranyl-3-methyl-phenyl)-2-oxidanylidene-ethyl]sulfanyl-4-oxidanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile hydrate Openeye Name: 2-[2-(4-chloro-3-methyl-phenyl)-2-oxo-ethyl]sulfanyl-4-oxo-6-(2-thienyl)-1H-pyrimidine-5-carbonitrile hydrate CAS Name: 2-[[2-(4-chloro-3-methylphenyl)-2-oxoethyl]thio]-4-oxo-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile hydrate IUPAC Name: 2-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-oxo-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile hydrate Traditional Name: 2-[[2-(4-chloro-3-methyl-phenyl)-2-keto-ethyl]thio]-4-keto-6-(2-thienyl)-1H-pyrimidine-5-carbonitrile hydrate Formula: C18H14ClN3O3S2 MolecularWeight: 419.90506

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)CSC2=NC(=O)C(=C(N2)C3=CC=CS3)C#N)Cl.O

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)CSC2=NC(=O)C(=C(N2)C3=CC=CS3)C#N)Cl.O

InChI

InChI=1S/C18H12ClN3O2S2.H2O/c1-10-7-11(4-5-13(10)19)14(23)9-26-18-21-16(15-3-2-6-25-15)12(8-20)17(24)22-18;/h2-7H,9H2,1H3,(H,21,22,24);1H2