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

C12H11BrFNOS — CID 57340189

IUPAC2-bromo-N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide
SMILESO=C(CBr)NCCc1csc2ccc(F)cc12
InChIInChI=1S/C12H11BrFNOS/c13-6-12(16)15-4-3-8-7-17-11-2-1-9(14)5-10(8)11/h1-2,5,7H,3-4,6H2,(H,15,16)
InChIKeyCEVGSZGZQXJLHO-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.09
Rot. Bonds4

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

2-bromo-N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide (PubChem CID 57340189) has the molecular formula C12H11BrFNOS and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-bromo-N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide
PubChem CID57340189
Molecular FormulaC12H11BrFNOS
Molecular Weight316.20 g/mol
Exact Mass314.97
IUPAC Name2-bromo-N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide
SMILESO=C(CBr)NCCc1csc2ccc(F)cc12
InChIInChI=1S/C12H11BrFNOS/c13-6-12(16)15-4-3-8-7-17-11-2-1-9(14)5-10(8)11/h1-2,5,7H,3-4,6H2,(H,15,16)
InChIKeyCEVGSZGZQXJLHO-UHFFFAOYSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(5-fluoro-2-(4-fluorophenylthio)benzo[b]thiophen-3-yl)ethyl)propionamide
CID 11463056
N-(2-(5-fluoro-2-(4-fluorophenylthio)benzo[b]thiophen-3-yl)ethyl)acetamide
CID 53231366
S22153
CID 9816339
N-(2-(5-fluoro-2-(4-fluorophenylthio)benzo[b]thiophen-3-yl)ethyl)but-3-enamide
CID 52953165
N-(2-(5-fluorobenzo[b]thiophen-3-yl)ethyl)acetamide
CID 53231465
N-(2-(5-fluoro-2-(4-fluorophenylthio)benzo[b]thiophen-3-yl)ethyl)bromoacetamide
CID 11351216
N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]pentanamide
CID 21469682
N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]propanamide
CID 21469691
AANAT Inhibitor, 8e
CID 57340188
2-Bromo-N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]acetamide
CID 57340190
AANAT Inhibitor, 8g
CID 21916968
2-(1-benzothiophen-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 16011871

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide?
The IUPAC name of 2-bromo-N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide (CID 57340189) is 2-bromo-N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide?
The canonical SMILES for 2-bromo-N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide is O=C(CBr)NCCc1csc2ccc(F)cc12.
What is the InChIKey of 2-bromo-N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide?
The InChIKey is CEVGSZGZQXJLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNOS/c13-6-12(16)15-4-3-8-7-17-11-2-1-9(14)5-10(8)11/h1-2,5,7H,3-4,6H2,(H,15,16).
What are the key properties of 2-bromo-N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide?
2-bromo-N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide has a molecular weight of 316.20 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide is sourced from PubChem (CID 57340189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).