9XK

~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide

Created: 2017-07-26
Last modified:  2018-04-25

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count53
Aromatic Bond Count16
2D diagram of 9XK
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Chemical Component Summary

Name~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide
Systematic Name (OpenEye OEToolkits)~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide
FormulaC22 H18 N4 O2 S3
Molecular Weight466.599
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1ccc2nc(NC(=O)CSC3=NC4=C(SCC4)C(=O)N3c5ccccc5)sc2c1
SMILESOpenEye OEToolkits2.0.6Cc1ccc2c(c1)sc(n2)NC(=O)CSC3=NC4=C(C(=O)N3c5ccccc5)SCC4
Canonical SMILESCACTVS3.385 Cc1ccc2nc(NC(=O)CSC3=NC4=C(SCC4)C(=O)N3c5ccccc5)sc2c1
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ccc2c(c1)sc(n2)NC(=O)CSC3=NC4=C(C(=O)N3c5ccccc5)SCC4
InChIInChI1.03 InChI=1S/C22H18N4O2S3/c1-13-7-8-15-17(11-13)31-21(23-15)25-18(27)12-30-22-24-16-9-10-29-19(16)20(28)26(22)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,23,25,27)
InChIKeyInChI1.03 WRKPZSMRWPJJDH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1257064
PubChem 2155128
ChEMBL CHEMBL1257064
ChEBI CHEBI:125649