16I

N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE-2-CARBOXAMIDE

Created: 2013-06-24
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count0
Bond Count41
Aromatic Bond Count17
2D diagram of 16I

Chemical Component Summary

NameN-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE-2-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)N-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]thiophene-2-carboxamide
FormulaC19 H13 N3 O2 S
Molecular Weight347.39
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(Nc3ccc(C2=Nc1ccccc1C(=O)N2)cc3)c4sccc4
SMILESCACTVS3.385O=C(Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)c4sccc4
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)NC(=O)c4cccs4
Canonical SMILESCACTVS3.385 O=C(Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)c4sccc4
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)NC(=O)c4cccs4
InChIInChI1.03 InChI=1S/C19H13N3O2S/c23-18-14-4-1-2-5-15(14)21-17(22-18)12-7-9-13(10-8-12)20-19(24)16-6-3-11-25-16/h1-11H,(H,20,24)(H,21,22,23)
InChIKeyInChI1.03 ZYFVSGVBEBJHCD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 135414635, 1300733
ChEMBL CHEMBL3431396