1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene

C28H20BBrN2O6S2 — CID 159158265

IUPAC1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene
SMILESO=[N+]([O-])c1ccccc1-c1cc2ccccc2s1.O=[N+]([O-])c1ccccc1Br.OB(O)c1cc2ccccc2s1
InChIInChI=1S/C14H9NO2S.C8H7BO2S.C6H4BrNO2/c16-15(17)12-7-3-2-6-11(12)14-9-10-5-1-4-8-13(10)18-14;10-9(11)8-5-6-3-1-2-4-7(6)12-8;7-5-3-1-2-4-6(5)8(9)10/h1-9H;1-5,10-11H;1-4H
InChIKeyKKDYZSVUNNOJSB-UHFFFAOYSA-N
MW635.33 g/mol
LogP7.41
Rot. Bonds4

About 1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene

1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene (PubChem CID 159158265) has the molecular formula C28H20BBrN2O6S2 and a molecular weight of 635.33 g/mol. Its IUPAC name is 1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene.

Molecular Properties

Compound Name1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene
PubChem CID159158265
Molecular FormulaC28H20BBrN2O6S2
Molecular Weight635.33 g/mol
Exact Mass634.00
IUPAC Name1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene
SMILESO=[N+]([O-])c1ccccc1-c1cc2ccccc2s1.O=[N+]([O-])c1ccccc1Br.OB(O)c1cc2ccccc2s1
InChIInChI=1S/C14H9NO2S.C8H7BO2S.C6H4BrNO2/c16-15(17)12-7-3-2-6-11(12)14-9-10-5-1-4-8-13(10)18-14;10-9(11)8-5-6-3-1-2-4-7(6)12-8;7-5-3-1-2-4-6(5)8(9)10/h1-9H;1-5,10-11H;1-4H
InChIKeyKKDYZSVUNNOJSB-UHFFFAOYSA-N
XLogP7.41
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.33
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrophenyl)-1-benzothiophene
CID 14912770
1-bromo-2-nitrobenzene
CID 158366116
1-bromo-2-nitrobenzene;ethane
CID 91072043
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
1-benzothiophene;1-benzothiophen-2-ylboronic acid
CID 159856249
tris(1-benzothiophen-2-yl)borane
CID 102216523
(2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene
CID 159481445
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene
CID 161458716
(3-nitronaphthalen-2-yl)boronic acid
CID 140905609
4-(5-bromo-2-nitrophenyl)dibenzothiophene
CID 67700465
2-(1-benzothiophen-2-yl)-5-nitropyridine
CID 142834832

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene?
The IUPAC name of 1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene (CID 159158265) is 1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene.
What is the SMILES notation for 1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene?
The canonical SMILES for 1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene is O=[N+]([O-])c1ccccc1-c1cc2ccccc2s1.O=[N+]([O-])c1ccccc1Br.OB(O)c1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene?
The InChIKey is KKDYZSVUNNOJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2S.C8H7BO2S.C6H4BrNO2/c16-15(17)12-7-3-2-6-11(12)14-9-10-5-1-4-8-13(10)18-14;10-9(11)8-5-6-3-1-2-4-7(6)12-8;7-5-3-1-2-4-6(5)8(9)10/h1-9H;1-5,10-11H;1-4H.
What are the key properties of 1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene?
1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene has a molecular weight of 635.33 g/mol, XLogP of 7.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene is sourced from PubChem (CID 159158265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).