D0Y

(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl)amino]phenyl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one

Created: 2017-10-13
Last modified:  2018-10-17

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count58
Aromatic Bond Count23
2D diagram of D0Y
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Chemical Component Summary

Name(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl)amino]phenyl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Systematic Name (OpenEye OEToolkits)(2~{R})-5-(2-chlorophenyl)sulfanyl-2-[3-[(4-fluorophenyl)amino]phenyl]-4-oxidanyl-2-thiophen-3-yl-3~{H}-pyran-6-one
FormulaC27 H19 Cl F N O3 S2
Molecular Weight524.026
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C=1(C(=O)OC(CC=1O)(c3cc(Nc2ccc(cc2)F)ccc3)c4ccsc4)Sc5ccccc5Cl
SMILESCACTVS3.385OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)c4
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)SC2=C(CC(OC2=O)(c3cccc(c3)Nc4ccc(cc4)F)c5ccsc5)O)Cl
Canonical SMILESCACTVS3.385 OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)c4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3cccc(c3)Nc4ccc(cc4)F)c5ccsc5)O)Cl
InChIInChI1.03 InChI=1S/C27H19ClFNO3S2/c28-22-6-1-2-7-24(22)35-25-23(31)15-27(33-26(25)32,18-12-13-34-16-18)17-4-3-5-21(14-17)30-20-10-8-19(29)9-11-20/h1-14,16,30-31H,15H2/t27-/m1/s1
InChIKeyInChI1.03 QPBCHTHNMVCMPG-HHHXNRCGSA-N

Related Resource References

Resource NameReference
PubChem 134820915