2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide

C12H12BrNO2S — CID 57340191

IUPAC2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide
SMILESO=C(CBr)NCCc1csc2ccc(O)cc12
InChIInChI=1S/C12H12BrNO2S/c13-6-12(16)14-4-3-8-7-17-11-2-1-9(15)5-10(8)11/h1-2,5,7,15H,3-4,6H2,(H,14,16)
InChIKeyRAFULIQYRQZSBR-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.66
Rot. Bonds4

About 2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide

2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide (PubChem CID 57340191) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide
PubChem CID57340191
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide
SMILESO=C(CBr)NCCc1csc2ccc(O)cc12
InChIInChI=1S/C12H12BrNO2S/c13-6-12(16)14-4-3-8-7-17-11-2-1-9(15)5-10(8)11/h1-2,5,7,15H,3-4,6H2,(H,14,16)
InChIKeyRAFULIQYRQZSBR-UHFFFAOYSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide?
The IUPAC name of 2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide (CID 57340191) is 2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide?
The canonical SMILES for 2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide is O=C(CBr)NCCc1csc2ccc(O)cc12.
What is the InChIKey of 2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide?
The InChIKey is RAFULIQYRQZSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c13-6-12(16)14-4-3-8-7-17-11-2-1-9(15)5-10(8)11/h1-2,5,7,15H,3-4,6H2,(H,14,16).
What are the key properties of 2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide?
2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide has a molecular weight of 314.20 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]acetamide is sourced from PubChem (CID 57340191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).