AUY

3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid

Created:2015-11-30
Last modified:  2016-01-27

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Chemical Details

Formal Charge0
Atom Count29
Chiral Atom Count0
Bond Count30
Aromatic Bond Count11
2D diagram of AUY

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Chemical Component Summary

Name3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
FormulaC12 H12 N2 O2 S
Molecular Weight248.301
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1csc(CNc2cnccc2C(O)=O)c1
SMILESOpenEye OEToolkits1.7.6Cc1cc(sc1)CNc2cnccc2C(=O)O
Canonical SMILESCACTVS3.385 Cc1csc(CNc2cnccc2C(O)=O)c1
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(sc1)CNc2cnccc2C(=O)O
InChIInChI1.03 InChI=1S/C12H12N2O2S/c1-8-4-9(17-7-8)5-14-11-6-13-3-2-10(11)12(15)16/h2-4,6-7,14H,5H2,1H3,(H,15,16)
InChIKeyInChI1.03 CXLKBDJGFBROEI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3775834
PubChem 114286469
ChEMBL CHEMBL3775834