59G

6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid

Created:2011-05-10
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count61
Aromatic Bond Count29
2D diagram of 59G
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Chemical Component Summary

Name6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)6-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
FormulaC28 H21 Cl2 N O4 S
Molecular Weight538.442
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cccc(Cl)c1c2noc(c2COc5ccc(c4ccc3c(scc3C(=O)O)c4)cc5)C(C)C
SMILESCACTVS3.370CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(scc4C(O)=O)c3)c5c(Cl)cccc5Cl
SMILESOpenEye OEToolkits1.7.2CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)scc5C(=O)O
Canonical SMILESCACTVS3.370 CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(scc4C(O)=O)c3)c5c(Cl)cccc5Cl
Canonical SMILESOpenEye OEToolkits1.7.2 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)scc5C(=O)O
InChIInChI1.03 InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33)
InChIKeyInChI1.03 UOKYTFQFOMGREX-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1834968
PubChem 25132043
ChEMBL CHEMBL1834968