3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine

C₁₁H₁₂BrNS — CID 130826444

About 3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine

3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine (PubChem CID 130826444) has the molecular formula C₁₁H₁₂BrNS and a molecular weight of 270.19 g/mol. Its IUPAC name is 3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine.

Molecular Properties

• Compound Name: 3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine
• PubChem CID: 130826444
• Molecular Formula: C₁₁H₁₂BrNS
• Molecular Weight: 270.19 g/mol
• Exact Mass: 268.99
• IUPAC Name: 3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine
• SMILES: CCc1ccc2scc(CBr)c2c1N
• InChI: InChI=1S/C11H12BrNS/c1-2-7-3-4-9-10(11(7)13)8(5-12)6-14-9/h3-4,6H,2,5,13H2,1H3
• InChIKey: GFQNFRWGWHDKNL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.19
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine?

The IUPAC name of 3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine (CID 130826444) is 3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine.

What is the SMILES notation for 3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine?

The canonical SMILES for 3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine is CCc1ccc2scc(CBr)c2c1N.

What is the InChIKey of 3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine?

The InChIKey is GFQNFRWGWHDKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNS/c1-2-7-3-4-9-10(11(7)13)8(5-12)6-14-9/h3-4,6H,2,5,13H2,1H3.

What are the key properties of 3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine?

3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine has a molecular weight of 270.19 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine is sourced from PubChem (CID 130826444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130826444 — identifiers, structure, computed properties (public domain)

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