19G

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid

Created:2012-11-08
Last modified:  2013-01-04

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count0
Bond Count46
Aromatic Bond Count16
2D diagram of 19G

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Chemical Component Summary

Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-1-benzothiophene-2-carboxylic acid
FormulaC20 H19 Cl O3 S
Molecular Weight374.881
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc3c(cc(OCCCc1c2ccccc2sc1C(=O)O)cc3C)C
SMILESCACTVS3.370Cc1cc(OCCCc2c(sc3ccccc23)C(O)=O)cc(C)c1Cl
SMILESOpenEye OEToolkits1.7.6Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3sc2C(=O)O
Canonical SMILESCACTVS3.370 Cc1cc(OCCCc2c(sc3ccccc23)C(O)=O)cc(C)c1Cl
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3sc2C(=O)O
InChIInChI1.03 InChI=1S/C20H19ClO3S/c1-12-10-14(11-13(2)18(12)21)24-9-5-7-16-15-6-3-4-8-17(15)25-19(16)20(22)23/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,22,23)
InChIKeyInChI1.03 GFWMYYSJLSUPMD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2314173
PubChem 70680245
ChEMBL CHEMBL2314173