D4J

(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one

Created: 2017-10-17
Last modified:  2018-10-24

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count57
Aromatic Bond Count23
2D diagram of D4J
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Chemical Component Summary

Name(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
Systematic Name (OpenEye OEToolkits)(2~{S})-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoranylphenoxy)pyridin-2-yl]-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one
FormulaC26 H18 Cl F N2 O3 S2
Molecular Weight525.014
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4cscc4)n5
SMILESCACTVS3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc5)F)O)Cl
Canonical SMILESCACTVS3.385 OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(c(c1)SC2=C(C[C@](NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc5)F)O)Cl
InChIInChI1.03 InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m0/s1
InChIKeyInChI1.03 XFNQOQKMMIFYDK-SANMLTNESA-N

Related Resource References

Resource NameReference
PubChem 134821712