HB8

[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide

Created:2018-12-04
Last modified:  2019-04-24

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Chemical Details

Formal Charge-1
Atom Count38
Chiral Atom Count0
Bond Count39
Aromatic Bond Count10
2D diagram of HB8

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Chemical Component Summary

Name[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
Systematic Name (OpenEye OEToolkits)[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
FormulaC13 H17 B N O5 S
Molecular Weight310.154
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O
SMILESOpenEye OEToolkits2.0.6[B-](c1cc2cccc(c2s1)NC(=O)OC(C)(C)C)(O)(O)O
Canonical SMILESCACTVS3.385 CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O
Canonical SMILESOpenEye OEToolkits2.0.6 [B-](c1cc2cccc(c2s1)NC(=O)OC(C)(C)C)(O)(O)O
InChIInChI1.03 InChI=1S/C13H17BNO5S/c1-13(2,3)20-12(16)15-9-6-4-5-8-7-10(14(17,18)19)21-11(8)9/h4-7,17-19H,1-3H3,(H,15,16)/q-1
InChIKeyInChI1.03 WAKYUFAFDTZJQR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137797023