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

C14H16BrNOS — CID 57340190

IUPAC2-bromo-N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]acetamide
SMILESCCc1ccc2scc(CCNC(=O)CBr)c2c1
InChIInChI=1S/C14H16BrNOS/c1-2-10-3-4-13-12(7-10)11(9-18-13)5-6-16-14(17)8-15/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyJMLGKHJYLQCTRB-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.52
Rot. Bonds5

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

2-bromo-N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]acetamide (PubChem CID 57340190) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-bromo-N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]acetamide
PubChem CID57340190
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name2-bromo-N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]acetamide
SMILESCCc1ccc2scc(CCNC(=O)CBr)c2c1
InChIInChI=1S/C14H16BrNOS/c1-2-10-3-4-13-12(7-10)11(9-18-13)5-6-16-14(17)8-15/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyJMLGKHJYLQCTRB-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethyl-1-benzothiophen-3-yl)ethyl]acetamide?
The IUPAC name of 2-bromo-N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]acetamide (CID 57340190) is 2-bromo-N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]acetamide?
The canonical SMILES for 2-bromo-N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]acetamide is CCc1ccc2scc(CCNC(=O)CBr)c2c1.
What is the InChIKey of 2-bromo-N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]acetamide?
The InChIKey is JMLGKHJYLQCTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-2-10-3-4-13-12(7-10)11(9-18-13)5-6-16-14(17)8-15/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 2-bromo-N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]acetamide?
2-bromo-N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]acetamide has a molecular weight of 326.26 g/mol, XLogP of 3.52, 5 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-ethyl-1-benzothiophen-3-yl)ethyl]acetamide is sourced from PubChem (CID 57340190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).