P5K

1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea

Created: 2010-10-12
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count0
Bond Count63
Aromatic Bond Count16
2D diagram of P5K
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Chemical Component Summary

Name1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea
Systematic Name (OpenEye OEToolkits)1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)carbonyl]thiophen-2-yl]-3-naphthalen-1-yl-urea
FormulaC24 H27 N3 O4 S2
Molecular Weight485.619
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(Nc2sc(cc2C(=O)N1CCS(=O)(=O)CC1)C(C)(C)C)Nc4c3ccccc3ccc4
SMILESCACTVS3.370CC(C)(C)c1sc(NC(=O)Nc2cccc3ccccc23)c(c1)C(=O)N4CC[S](=O)(=O)CC4
SMILESOpenEye OEToolkits1.7.0CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc3c2cccc3)C(=O)N4CCS(=O)(=O)CC4
Canonical SMILESCACTVS3.370 CC(C)(C)c1sc(NC(=O)Nc2cccc3ccccc23)c(c1)C(=O)N4CC[S](=O)(=O)CC4
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc3c2cccc3)C(=O)N4CCS(=O)(=O)CC4
InChIInChI1.03 InChI=1S/C24H27N3O4S2/c1-24(2,3)20-15-18(22(28)27-11-13-33(30,31)14-12-27)21(32-20)26-23(29)25-19-10-6-8-16-7-4-5-9-17(16)19/h4-10,15H,11-14H2,1-3H3,(H2,25,26,29)
InChIKeyInChI1.03 MGCVZCZJPOZRQX-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 11634475
ChEMBL CHEMBL1929195