(7-bromanyl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-2-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

Systemtic Name: (7-bromanyl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-2-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate Openeye Name: (7-bromo-4-oxo-pyrido[1,2-a]pyrimidin-2-yl)methyl 3-(cyclohexylsulfanylmethyl)benzofuran-2-carboxylate CAS Name: 3-[(cyclohexylthio)methyl]-2-benzofurancarboxylic acid (7-bromo-4-oxo-2-pyrido[1,2-a]pyrimidinyl)methyl ester IUPAC Name: (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate Traditional Name: 3-[(cyclohexylthio)methyl]coumarilic acid (7-bromo-4-keto-pyrido[1,2-a]pyrimidin-2-yl)methyl ester Formula: C25H23BrN2O4S MolecularWeight: 527.43012

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)SCC2=C(OC3=CC=CC=C32)C(=O)OCC4=CC(=O)N5C=C(C=CC5=N4)Br

Isomeric SMILES

C1CCC(CC1)SCC2=C(OC3=CC=CC=C32)C(=O)OCC4=CC(=O)N5C=C(C=CC5=N4)Br

InChI

InChI=1S/C25H23BrN2O4S/c26-16-10-11-22-27-17(12-23(29)28(22)13-16)14-31-25(30)24-20(15-33-18-6-2-1-3-7-18)19-8-4-5-9-21(19)32-24/h4-5,8-13,18H,1-3,6-7,14-15H2