H77

2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-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 Count71
Chiral Atom Count1
Bond Count74
Aromatic Bond Count16
2D diagram of H77
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Chemical Component Summary

Name2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[(~{R})-[3-[[(~{E})-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
FormulaC28 H34 N4 O4 S
Molecular Weight522.659
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(=O)(O)c2c1sc(cc1ncc2)C(c3cc(ccc3)NC(=O)[C@H]=[C@H]CN(C)C)OCCN4CCCCC4
SMILESCACTVS3.385CN(C)CC=CC(=O)Nc1cccc(c1)[CH](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O
SMILESOpenEye OEToolkits2.0.6CN(C)CC=CC(=O)Nc1cccc(c1)C(c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4
Canonical SMILESCACTVS3.385 CN(C)C\C=C\C(=O)Nc1cccc(c1)[C@@H](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 CN(C)C/C=C/C(=O)Nc1cccc(c1)[C@H](c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4
InChIInChI1.03 InChI=1S/C28H34N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6-12,18-19,26H,3-5,13-17H2,1-2H3,(H,30,33)(H,34,35)/b10-7+/t26-/m1/s1
InChIKeyInChI1.03 KIIDGZQVWULCMZ-GYAHLDOBSA-N

Related Resource References

Resource NameReference
PubChem 134828063