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

C11H11BNO5S- — CID 16750036

IUPAC[5-[(diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide
SMILESO=CN(C=O)Cc1ccc2sc([B-](O)(O)O)cc2c1
InChIInChI=1S/C11H11BNO5S/c14-6-13(7-15)5-8-1-2-10-9(3-8)4-11(19-10)12(16,17)18/h1-4,6-7,16-18H,5H2/q-1
InChIKeyBKAIUMJOKRXPFJ-UHFFFAOYSA-N
MW280.09 g/mol
LogP-0.86
Rot. Bonds5

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

[5-[(diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide (PubChem CID 16750036) has the molecular formula C11H11BNO5S- and a molecular weight of 280.09 g/mol. Its IUPAC name is [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide.

Molecular Properties

Compound Name[5-[(diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide
PubChem CID16750036
Molecular FormulaC11H11BNO5S-
Molecular Weight280.09 g/mol
Exact Mass280.05
IUPAC Name[5-[(diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide
SMILESO=CN(C=O)Cc1ccc2sc([B-](O)(O)O)cc2c1
InChIInChI=1S/C11H11BNO5S/c14-6-13(7-15)5-8-1-2-10-9(3-8)4-11(19-10)12(16,17)18/h1-4,6-7,16-18H,5H2/q-1
InChIKeyBKAIUMJOKRXPFJ-UHFFFAOYSA-N
XLogP-0.86
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

B-[5-[(Diformylamino)methyl]benzo[b]thien-2-yl]boronic acid
CID 23655305
[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
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]-trihydroxyboranuide?
The IUPAC name of [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide (CID 16750036) is [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide.
What is the SMILES notation for [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide?
The canonical SMILES for [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide is O=CN(C=O)Cc1ccc2sc([B-](O)(O)O)cc2c1.
What is the InChIKey of [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide?
The InChIKey is BKAIUMJOKRXPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BNO5S/c14-6-13(7-15)5-8-1-2-10-9(3-8)4-11(19-10)12(16,17)18/h1-4,6-7,16-18H,5H2/q-1.
What are the key properties of [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide?
[5-[(diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide has a molecular weight of 280.09 g/mol, XLogP of -0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(diformylamino)methyl]-1-benzothiophen-2-yl]-trihydroxyboranuide is sourced from PubChem (CID 16750036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).