3-[2-[8-(4-chlorophenyl)-8-oxidanylidene-octyl]sulfanyl-4-oxidanylidene-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]benzoic acid

Systemtic Name: 3-[2-[8-(4-chlorophenyl)-8-oxidanylidene-octyl]sulfanyl-4-oxidanylidene-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]benzoic acid Openeye Name: 3-[2-[8-(4-chlorophenyl)-8-oxo-octyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]benzoic acid CAS Name: 3-[2-[[8-(4-chlorophenyl)-8-oxooctyl]thio]-4-oxo-5-(5-pyrimidinylmethyl)-1-pyrimidinyl]benzoic acid IUPAC Name: 3-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]benzoic acid Traditional Name: 3-[2-[[8-(4-chlorophenyl)-8-keto-octyl]thio]-4-keto-5-(5-pyrimidylmethyl)pyrimidin-1-yl]benzoic acid Formula: C30H29ClN4O4S MolecularWeight: 577.09366

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)N2C=C(C(=O)N=C2SCCCCCCCC(=O)C3=CC=C(C=C3)Cl)CC4=CN=CN=C4)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)N2C=C(C(=O)N=C2SCCCCCCCC(=O)C3=CC=C(C=C3)Cl)CC4=CN=CN=C4)C(=O)O

InChI

InChI=1S/C30H29ClN4O4S/c31-25-12-10-22(11-13-25)27(36)9-4-2-1-3-5-14-40-30-34-28(37)24(15-21-17-32-20-33-18-21)19-35(30)26-8-6-7-23(16-26)29(38)39/h6-8,10-13,16-20H,1-5,9,14-15H2,(H,38,39)