3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde

C₁₀H₉NO₂S — CID 130901235

About 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde

3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde (PubChem CID 130901235) has the molecular formula C₁₀H₉NO₂S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde.

Molecular Properties

• Compound Name: 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
• PubChem CID: 130901235
• Molecular Formula: C₁₀H₉NO₂S
• Molecular Weight: 207.25 g/mol
• Exact Mass: 207.04
• IUPAC Name: 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
• SMILES: Nc1csc2c(C=O)c(CO)ccc12
• InChI: InChI=1S/C10H9NO2S/c11-9-5-14-10-7(9)2-1-6(3-12)8(10)4-13/h1-2,4-5,12H,3,11H2
• InChIKey: KLWNIVARNGOUGV-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 63.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	207.25
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?

The IUPAC name of 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde (CID 130901235) is 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde.

What is the SMILES notation for 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?

The canonical SMILES for 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde is Nc1csc2c(C=O)c(CO)ccc12.

What is the InChIKey of 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?

The InChIKey is KLWNIVARNGOUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c11-9-5-14-10-7(9)2-1-6(3-12)8(10)4-13/h1-2,4-5,12H,3,11H2.

What are the key properties of 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?

3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde has a molecular weight of 207.25 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 130901235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130901235 — identifiers, structure, computed properties (public domain)

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