KYJ

(2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide

Created: 2019-01-24
Last modified:  2019-08-14

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count58
Aromatic Bond Count22
2D diagram of KYJ
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Chemical Component Summary

Name(2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{Z})-2-[[4-[2-(1~{H}-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxidanylidene-1-benzofuran-7-carboxamide
FormulaC26 H20 N4 O4
Molecular Weight452.461
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01NC(=O)c1cccc2c1OC(C2=O)=[C@H]c5ccc(C(=O)NCCc4nc3c(cccc3)n4)cc5
SMILESCACTVS3.385NC(=O)c1cccc2C(=O)C(Oc12)=Cc3ccc(cc3)C(=O)NCCc4[nH]c5ccccc5n4
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)[nH]c(n2)CCNC(=O)c3ccc(cc3)C=C4C(=O)c5cccc(c5O4)C(=O)N
Canonical SMILESCACTVS3.385 NC(=O)c1cccc2C(=O)/C(Oc12)=C/c3ccc(cc3)C(=O)NCCc4[nH]c5ccccc5n4
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)[nH]c(n2)CCNC(=O)c3ccc(cc3)/C=C\4/C(=O)c5cccc(c5O4)C(=O)N
InChIInChI1.03 InChI=1S/C26H20N4O4/c27-25(32)18-5-3-4-17-23(31)21(34-24(17)18)14-15-8-10-16(11-9-15)26(33)28-13-12-22-29-19-6-1-2-7-20(19)30-22/h1-11,14H,12-13H2,(H2,27,32)(H,28,33)(H,29,30)/b21-14-
InChIKeyInChI1.03 UNPLREWLHBUEMG-STZFKDTASA-N

Related Resource References

Resource NameReference
PubChem 138857416