JN4

ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

Created: 2011-07-08
Last modified:  2011-07-08

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count52
Aromatic Bond Count11
2D diagram of JN4
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Chemical Component Summary

Nameethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
Systematic Name (OpenEye OEToolkits)ethenyl 6-(ethenylcarbamoyl)-2-(2-phenylethanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
FormulaC21 H21 N3 O4 S
Molecular Weight411.474
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O\C=C)c1c3c(sc1NC(=O)Cc2ccccc2)CN(C(=O)N\C=C)CC3
SMILESCACTVS3.370C=CNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3ccccc3)c2C(=O)OC=C
SMILESOpenEye OEToolkits1.7.2C=CNC(=O)N1CCc2c(sc(c2C(=O)OC=C)NC(=O)Cc3ccccc3)C1
Canonical SMILESCACTVS3.370 C=CNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3ccccc3)c2C(=O)OC=C
Canonical SMILESOpenEye OEToolkits1.7.2 C=CNC(=O)N1CCc2c(sc(c2C(=O)OC=C)NC(=O)Cc3ccccc3)C1
InChIInChI1.03 InChI=1S/C21H21N3O4S/c1-3-22-21(27)24-11-10-15-16(13-24)29-19(18(15)20(26)28-4-2)23-17(25)12-14-8-6-5-7-9-14/h3-9H,1-2,10-13H2,(H,22,27)(H,23,25)
InChIKeyInChI1.03 WQVFFOUZABKGIL-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137349602