9D0

N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide

Created:2018-03-16
Last modified:  2019-03-06

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count0
Bond Count62
Aromatic Bond Count11
2D diagram of 9D0

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Chemical Component Summary

NameN-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[[4-[(octylamino)methyl]phenyl]methyl]-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-carboxamide
FormulaC23 H30 N4 O2 S
Molecular Weight426.575
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCCCCCCCNCc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3
SMILESCACTVS3.385CCCCCCCCNCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1
SMILESOpenEye OEToolkits2.0.6CCCCCCCCNCc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3
Canonical SMILESCACTVS3.385 CCCCCCCCNCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1
Canonical SMILESOpenEye OEToolkits2.0.6 CCCCCCCCNCc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3
InChIInChI1.03 InChI=1S/C23H30N4O2S/c1-2-3-4-5-6-7-12-24-13-17-8-10-18(11-9-17)14-25-21(28)19-15-30-23-20(19)22(29)26-16-27-23/h8-11,15-16,24H,2-7,12-14H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyInChI1.03 SZWXXUKSELBLQK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137347757