BQC

5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione

Created: 2019-02-28
Last modified:  2019-06-05

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count52
Aromatic Bond Count12
2D diagram of BQC
Toggle HydrogenToggle Labels

Chemical Component Summary

Name5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione
Systematic Name (OpenEye OEToolkits)6-[[2,2-bis(oxidanylidene)-1,3-dihydro-2,1-benzothiazol-5-yl]carbonyl]-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
FormulaC21 H18 N4 O4 S
Molecular Weight422.457
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01S2(=O)(Nc1ccc(cc1C2)C(=O)N3CCC4=C(C3)C(=O)N=C(N4)c5ccccc5)=O
SMILESCACTVS3.385O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5
Canonical SMILESCACTVS3.385 O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5
InChIInChI1.03 InChI=1S/C21H18N4O4S/c26-20-16-11-25(9-8-18(16)22-19(23-20)13-4-2-1-3-5-13)21(27)14-6-7-17-15(10-14)12-30(28,29)24-17/h1-7,10,24H,8-9,11-12H2,(H,22,23,26)
InChIKeyInChI1.03 XRENRYGQQDHQAY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 138393353