IKC

~{N}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide

Created: 2022-03-28
Last modified:  2022-08-31

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count0
Bond Count60
Aromatic Bond Count23
2D diagram of IKC
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Chemical Component Summary

Name~{N}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide
Systematic Name (OpenEye OEToolkits)~{N}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide
FormulaC25 H20 N6 O3 S2
Molecular Weight516.595
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Oc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4C(=O)N3CCc5ccccc5)n2
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CCN2C(=O)c3c(nccn3)N=C2SCC(=O)Nc4nc(cs4)c5cccc(c5)O
Canonical SMILESCACTVS3.385 Oc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4C(=O)N3CCc5ccccc5)n2
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)CCN2C(=O)c3c(nccn3)N=C2SCC(=O)Nc4nc(cs4)c5cccc(c5)O
InChIInChI1.06 InChI=1S/C25H20N6O3S2/c32-18-8-4-7-17(13-18)19-14-35-24(28-19)29-20(33)15-36-25-30-22-21(26-10-11-27-22)23(34)31(25)12-9-16-5-2-1-3-6-16/h1-8,10-11,13-14,32H,9,12,15H2,(H,28,29,33)
InChIKeyInChI1.06 KPWZZHNCABTUGN-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 146269047