[5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid

C11H10BNO4S — CID 23655305

IUPAC[5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid
SMILESO=CN(C=O)Cc1ccc2sc(B(O)O)cc2c1
InChIInChI=1S/C11H10BNO4S/c14-6-13(7-15)5-8-1-2-10-9(3-8)4-11(18-10)12(16)17/h1-4,6-7,16-17H,5H2
InChIKeyGVTZPLCQJFQOTQ-UHFFFAOYSA-N
MW263.08 g/mol
LogP-0.30
Rot. Bonds5

About [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid

[5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid (PubChem CID 23655305) has the molecular formula C11H10BNO4S and a molecular weight of 263.08 g/mol. Its IUPAC name is [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid
PubChem CID23655305
Molecular FormulaC11H10BNO4S
Molecular Weight263.08 g/mol
Exact Mass263.04
IUPAC Name[5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid
SMILESO=CN(C=O)Cc1ccc2sc(B(O)O)cc2c1
InChIInChI=1S/C11H10BNO4S/c14-6-13(7-15)5-8-1-2-10-9(3-8)4-11(18-10)12(16)17/h1-4,6-7,16-17H,5H2
InChIKeyGVTZPLCQJFQOTQ-UHFFFAOYSA-N
XLogP-0.30
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[5-(Aminomethyl)-1-benzothiophen-2-yl]boronic acid
CID 23655306
5-Formylaminomethylbenzo[b]thiophen-2-ylboronic acid
CID 23655307
Pinacol 5-{[bis(2-hydroxyethyl)amino]methyl}benzo[b]thiophen-2-ylboronate
CID 23655488
N-(1-Benzo[b]thiophen-2-yl-ethyl)-N-hydroxy-formamide
CID 10585078
[5-(Aminomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
CID 137797036
[5-[(Diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide
CID 16750036
N-[(3-fluoro-1-benzothiophen-5-yl)methyl]formamide
CID 165406536
N-(1-benzothiophen-2-ylmethyl)formamide
CID 23498750
[7-Cyano-5-[(dimethylamino)methyl]-1-benzothiophen-2-yl]boronic acid
CID 176336971
N,N-Dimethyl-1-(5-methylbenzo[b]thiophen-2-yl)methanamine
CID 7172333
N-formyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide
CID 23655888
N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]formamide
CID 23656442

Frequently Asked Questions

What is the IUPAC name of [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid?
The IUPAC name of [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid (CID 23655305) is [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid.
What is the SMILES notation for [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid?
The canonical SMILES for [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid is O=CN(C=O)Cc1ccc2sc(B(O)O)cc2c1.
What is the InChIKey of [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid?
The InChIKey is GVTZPLCQJFQOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BNO4S/c14-6-13(7-15)5-8-1-2-10-9(3-8)4-11(18-10)12(16)17/h1-4,6-7,16-17H,5H2.
What are the key properties of [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid?
[5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid has a molecular weight of 263.08 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]boronic acid is sourced from PubChem (CID 23655305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).