8M6

2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide

Created: 2021-10-28
Last modified:  2022-08-22

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count0
Bond Count62
Aromatic Bond Count16
2D diagram of 8M6
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Chemical Component Summary

Name2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide
Systematic Name (OpenEye OEToolkits)2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide
FormulaC24 H23 N5 O4 S2
Molecular Weight509.601
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(=O)N1CCc2c(C1)sc3N=C(SCC(=O)Nc4cccnc4C)N(Cc5occc5)C(=O)c23
SMILESOpenEye OEToolkits2.0.7Cc1c(cccn1)NC(=O)CSC2=Nc3c(c4c(s3)CN(CC4)C(=O)C)C(=O)N2Cc5ccco5
Canonical SMILESCACTVS3.385 CC(=O)N1CCc2c(C1)sc3N=C(SCC(=O)Nc4cccnc4C)N(Cc5occc5)C(=O)c23
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(cccn1)NC(=O)CSC2=Nc3c(c4c(s3)CN(CC4)C(=O)C)C(=O)N2Cc5ccco5
InChIInChI1.06 InChI=1S/C24H23N5O4S2/c1-14-18(6-3-8-25-14)26-20(31)13-34-24-27-22-21(23(32)29(24)11-16-5-4-10-33-16)17-7-9-28(15(2)30)12-19(17)35-22/h3-6,8,10H,7,9,11-13H2,1-2H3,(H,26,31)
InChIKeyInChI1.06 PQYXGDZAWKQEEM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 163184874