2-[4-[[4-butyl-6-oxidanylidene-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[[4-butyl-6-oxidanylidene-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[4-butyl-6-oxo-1-(2-thienylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)-5-pyrimidinyl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[4-butyl-6-keto-1-(2-thenyl)pyrimidin-5-yl]methyl]phenyl]benzoic acid Formula: C27H26N2O3S MolecularWeight: 458.57194

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=O)N(C=N1)CC2=CC=CS2)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

Isomeric SMILES

CCCCC1=C(C(=O)N(C=N1)CC2=CC=CS2)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C27H26N2O3S/c1-2-3-10-25-24(26(30)29(18-28-25)17-21-7-6-15-33-21)16-19-11-13-20(14-12-19)22-8-4-5-9-23(22)27(31)32/h4-9,11-15,18H,2-3,10,16-17H2,1H3,(H,31,32)