21X

N-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide

Created:2013-08-22
Last modified:  2013-09-04

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count0
Bond Count38
Aromatic Bond Count11
2D diagram of 21X

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Chemical Component Summary

NameN-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
Systematic Name (OpenEye OEToolkits)N-[[4-(aminomethyl)phenyl]methyl]-4-oxidanylidene-3H-thieno[2,3-d]pyrimidine-5-carboxamide
FormulaC15 H14 N4 O2 S
Molecular Weight314.362
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2NC=Nc1scc(c12)C(=O)NCc3ccc(cc3)CN
SMILESCACTVS3.385NCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1CN)CNC(=O)c2csc3c2C(=O)NC=N3
Canonical SMILESCACTVS3.385 NCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(ccc1CN)CNC(=O)c2csc3c2C(=O)NC=N3
InChIInChI1.03 InChI=1S/C15H14N4O2S/c16-5-9-1-3-10(4-2-9)6-17-13(20)11-7-22-15-12(11)14(21)18-8-19-15/h1-4,7-8H,5-6,16H2,(H,17,20)(H,18,19,21)
InChIKeyInChI1.03 ZOJIHHOGTNVURO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 71677804
ChEMBL CHEMBL2432000