1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide

C13H17NO2S — CID 91126069

IUPAC1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide
SMILESCC(=O)N(O)C(C)C.c1ccc2sccc2c1
InChIInChI=1S/C8H6S.C5H11NO2/c1-2-4-8-7(3-1)5-6-9-8;1-4(2)6(8)5(3)7/h1-6H;4,8H,1-3H3
InChIKeyWAVFHAJAXRQDMU-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.53
Rot. Bonds1

About 1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide

1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide (PubChem CID 91126069) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide.

Molecular Properties

Compound Name1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide
PubChem CID91126069
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide
SMILESCC(=O)N(O)C(C)C.c1ccc2sccc2c1
InChIInChI=1S/C8H6S.C5H11NO2/c1-2-4-8-7(3-1)5-6-9-8;1-4(2)6(8)5(3)7/h1-6H;4,8H,1-3H3
InChIKeyWAVFHAJAXRQDMU-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide?
The IUPAC name of 1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide (CID 91126069) is 1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide.
What is the SMILES notation for 1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide?
The canonical SMILES for 1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide is CC(=O)N(O)C(C)C.c1ccc2sccc2c1.
What is the InChIKey of 1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide?
The InChIKey is WAVFHAJAXRQDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S.C5H11NO2/c1-2-4-8-7(3-1)5-6-9-8;1-4(2)6(8)5(3)7/h1-6H;4,8H,1-3H3.
What are the key properties of 1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide?
1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide has a molecular weight of 251.35 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide is sourced from PubChem (CID 91126069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).