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

C13H14BrNO2S — CID 10087862

IUPAC2-bromo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide
SMILESCOc1ccc2scc(CCNC(=O)CBr)c2c1
InChIInChI=1S/C13H14BrNO2S/c1-17-10-2-3-12-11(6-10)9(8-18-12)4-5-15-13(16)7-14/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeySIQLFHSOZQLXRJ-UHFFFAOYSA-N
MW328.23 g/mol
LogP2.96
Rot. Bonds5

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

2-bromo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide (PubChem CID 10087862) has the molecular formula C13H14BrNO2S and a molecular weight of 328.23 g/mol. Its IUPAC name is 2-bromo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide
PubChem CID10087862
Molecular FormulaC13H14BrNO2S
Molecular Weight328.23 g/mol
Exact Mass326.99
IUPAC Name2-bromo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide
SMILESCOc1ccc2scc(CCNC(=O)CBr)c2c1
InChIInChI=1S/C13H14BrNO2S/c1-17-10-2-3-12-11(6-10)9(8-18-12)4-5-15-13(16)7-14/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeySIQLFHSOZQLXRJ-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
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-methoxy-1-benzothiophen-3-yl)ethyl]acetamide?
The IUPAC name of 2-bromo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide (CID 10087862) is 2-bromo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide?
The canonical SMILES for 2-bromo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide is COc1ccc2scc(CCNC(=O)CBr)c2c1.
What is the InChIKey of 2-bromo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide?
The InChIKey is SIQLFHSOZQLXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S/c1-17-10-2-3-12-11(6-10)9(8-18-12)4-5-15-13(16)7-14/h2-3,6,8H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 2-bromo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide?
2-bromo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide has a molecular weight of 328.23 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide is sourced from PubChem (CID 10087862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).