N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide

C13H13NO2S — CID 19846330

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide
SMILESC=CC(=O)N(O)C(C)c1cc2ccccc2s1
InChIInChI=1S/C13H13NO2S/c1-3-13(15)14(16)9(2)12-8-10-6-4-5-7-11(10)17-12/h3-9,16H,1H2,2H3
InChIKeyDUPYSIVXMZRUMZ-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.37
Rot. Bonds3

About N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide

N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide (PubChem CID 19846330) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide
PubChem CID19846330
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide
SMILESC=CC(=O)N(O)C(C)c1cc2ccccc2s1
InChIInChI=1S/C13H13NO2S/c1-3-13(15)14(16)9(2)12-8-10-6-4-5-7-11(10)17-12/h3-9,16H,1H2,2H3
InChIKeyDUPYSIVXMZRUMZ-UHFFFAOYSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide (CID 19846330) is N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide is C=CC(=O)N(O)C(C)c1cc2ccccc2s1.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide?
The InChIKey is DUPYSIVXMZRUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-3-13(15)14(16)9(2)12-8-10-6-4-5-7-11(10)17-12/h3-9,16H,1H2,2H3.
What are the key properties of N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide?
N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide has a molecular weight of 247.32 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 19846330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).