1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide

C11H12N2O4S — CID 87984991

IUPAC1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide
SMILESCC(c1cc2ccccc2s1)[N+]([O-])(O)C(=O)NO
InChIInChI=1S/C11H12N2O4S/c1-7(13(16,17)11(14)12-15)10-6-8-4-2-3-5-9(8)18-10/h2-7,15-16H,1H3,(H,12,14)
InChIKeyNGRFHOLWFWIVEH-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.76
Rot. Bonds2

About 1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide

1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide (PubChem CID 87984991) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide
PubChem CID87984991
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide
SMILESCC(c1cc2ccccc2s1)[N+]([O-])(O)C(=O)NO
InChIInChI=1S/C11H12N2O4S/c1-7(13(16,17)11(14)12-15)10-6-8-4-2-3-5-9(8)18-10/h2-7,15-16H,1H3,(H,12,14)
InChIKeyNGRFHOLWFWIVEH-UHFFFAOYSA-N
XLogP2.76
TPSA92.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzothiophen-2-yl)ethyl-(hydroxycarbamoyl)-dioxidoazanium
CID 87984990
(2R)-2-(1-benzothiophen-2-yl)propanoate
CID 7230612
3-(1-benzothiophen-2-yl)butan-2-ol
CID 67935656
1-(1-benzothiophen-2-yl)-N-methoxyethanamine
CID 114910021
1-(1-benzothiophen-2-yl)ethanamine
CID 3904659
2-(3-methylbutan-2-yl)-1-benzothiophene
CID 147738757
(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid
CID 102424617
2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid
CID 114909694
2-[1-(1-benzothiophen-2-yl)ethylamino]-N-tert-butylpropanamide
CID 104579257
2-[1-(1-benzothiophen-2-yl)ethylamino]-N-ethylpropanamide
CID 114909718
(2S)-2-[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]oxy-2-phenylacetic acid
CID 57126744
1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol
CID 114976256

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide?
The IUPAC name of 1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide (CID 87984991) is 1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide is CC(c1cc2ccccc2s1)[N+]([O-])(O)C(=O)NO.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide?
The InChIKey is NGRFHOLWFWIVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-7(13(16,17)11(14)12-15)10-6-8-4-2-3-5-9(8)18-10/h2-7,15-16H,1H3,(H,12,14).
What are the key properties of 1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide?
1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide has a molecular weight of 268.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-N-hydroxy-N-(hydroxycarbamoyl)ethanamine oxide is sourced from PubChem (CID 87984991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).