JL8

(2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid

Created: 2019-03-09
Last modified:  2019-08-07

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count56
Aromatic Bond Count22
2D diagram of JL8
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Chemical Component Summary

Name(2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
FormulaC24 H21 Cl N2 O4 S
Molecular Weight468.953
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4ccc(O)c(Cl)c4C
SMILESOpenEye OEToolkits2.0.7CCc1c(c2c(ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)O
Canonical SMILESCACTVS3.385 CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccc(O)c(Cl)c4C
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c2c(ncnc2s1)O[C@H](Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)O
InChIInChI1.03 InChI=1S/C24H21ClN2O4S/c1-3-18-19(15-9-10-16(28)21(25)13(15)2)20-22(26-12-27-23(20)32-18)31-17(24(29)30)11-14-7-5-4-6-8-14/h4-10,12,17,28H,3,11H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyInChI1.03 RVYMEZGWKUJBHP-QGZVFWFLSA-N

Related Resource References

Resource NameReference
PubChem 138756811