H6S

2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid

Created: 2018-06-11
Last modified:  2018-11-21

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count2
Bond Count55
Aromatic Bond Count16
2D diagram of H6S
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Chemical Component Summary

Name2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[(~{R})-(2-chlorophenyl)-[2-[(2~{S})-1-methylpyrrolidin-2-yl]ethoxy]methyl]thieno[3,2-b]pyridine-7-carboxylic acid
FormulaC22 H23 Cl N2 O3 S
Molecular Weight430.948
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(ccccc1C(OCCC2CCCN2C)c3sc4c(c3)nccc4C(=O)O)Cl
SMILESCACTVS3.385CN1CCC[CH]1CCO[CH](c2sc3c(c2)nccc3C(O)=O)c4ccccc4Cl
SMILESOpenEye OEToolkits2.0.6CN1CCCC1CCOC(c2ccccc2Cl)c3cc4c(s3)c(ccn4)C(=O)O
Canonical SMILESCACTVS3.385 CN1CCC[C@H]1CCO[C@@H](c2sc3c(c2)nccc3C(O)=O)c4ccccc4Cl
Canonical SMILESOpenEye OEToolkits2.0.6 CN1CCC[C@H]1CCO[C@H](c2ccccc2Cl)c3cc4c(s3)c(ccn4)C(=O)O
InChIInChI1.03 InChI=1S/C22H23ClN2O3S/c1-25-11-4-5-14(25)9-12-28-20(15-6-2-3-7-17(15)23)19-13-18-21(29-19)16(22(26)27)8-10-24-18/h2-3,6-8,10,13-14,20H,4-5,9,11-12H2,1H3,(H,26,27)/t14-,20+/m0/s1
InChIKeyInChI1.03 CKHGFLIUOABPPV-VBKZILBWSA-N

Related Resource References

Resource NameReference
PubChem 134828059