U6Q

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

Created: 2021-01-25
Last modified:  2021-10-13

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count56
Aromatic Bond Count22
2D diagram of U6Q
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Chemical Component Summary

Name(2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
FormulaC24 H22 Cl N3 O2 S
Molecular Weight451.968
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
SMILESOpenEye OEToolkits2.0.7CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl
Canonical SMILESCACTVS3.385 CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c2c(ncnc2s1)N[C@H](Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl
InChIInChI1.03 InChI=1S/C24H22ClN3O2S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)28-18(24(29)30)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,29,30)(H,26,27,28)/t18-/m1/s1
InChIKeyInChI1.03 MLKUMODNHNMDBV-GOSISDBHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4515659
PubChem 155539938
ChEMBL CHEMBL4515659