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P78

Summary
Name:1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-2-ylurea
Formula:C24 H27 N3 O4 S2
Formal charge:0
Formula weight:485.619 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-2-ylurea
OpenEye OEToolkits1.7.01-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)carbonyl]thiophen-2-yl]-3-naphthalen-2-yl-urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc2sc(cc2C(=O)N1CCS(=O)(=O)CC1)C(C)(C)C)Nc4cc3ccccc3cc4
SMILES_CANONICALCACTVS3.370CC(C)(C)c1sc(NC(=O)Nc2ccc3ccccc3c2)c(c1)C(=O)N4CC[S](=O)(=O)CC4
SMILESCACTVS3.370CC(C)(C)c1sc(NC(=O)Nc2ccc3ccccc3c2)c(c1)C(=O)N4CC[S](=O)(=O)CC4
SMILES_CANONICALOpenEye OEToolkits1.7.0CC(C)(C)c1cc(c(s1)NC(=O)Nc2ccc3ccccc3c2)C(=O)N4CCS(=O)(=O)CC4
SMILESOpenEye OEToolkits1.7.0CC(C)(C)c1cc(c(s1)NC(=O)Nc2ccc3ccccc3c2)C(=O)N4CCS(=O)(=O)CC4
InChIInChI1.03InChI=1S/C24H27N3O4S2/c1-24(2,3)20-15-19(22(28)27-10-12-33(30,31)13-11-27)21(32-20)26-23(29)25-18-9-8-16-6-4-5-7-17(16)14-18/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,29)
InChIKeyInChI1.03AKQQWIZLJKLJED-UHFFFAOYSA-N

227111

数据于2024-11-06公开中

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