HB8
Summary
Name: | [7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide |
Formula: | C13 H17 B N O5 S |
Formal charge: | -1 |
Formula weight: | 310.154 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | [7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | 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 |
InChIKey | InChI | 1.03 | WAKYUFAFDTZJQR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O |
SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [B-](c1cc2cccc(c2s1)NC(=O)OC(C)(C)C)(O)(O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | [B-](c1cc2cccc(c2s1)NC(=O)OC(C)(C)C)(O)(O)O |