2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde

C9H6BrNO2S — CID 129227138

IUPAC2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde
SMILESO=CCn1ccc2scc(Br)c2c1=O
InChIInChI=1S/C9H6BrNO2S/c10-6-5-14-7-1-2-11(3-4-12)9(13)8(6)7/h1-2,4-5H,3H2
InChIKeyDEKQMDXMLSXIOE-UHFFFAOYSA-N
MW272.12 g/mol
LogP2.02
Rot. Bonds2

About 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde

2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde (PubChem CID 129227138) has the molecular formula C9H6BrNO2S and a molecular weight of 272.12 g/mol. Its IUPAC name is 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde
PubChem CID129227138
Molecular FormulaC9H6BrNO2S
Molecular Weight272.12 g/mol
Exact Mass270.93
IUPAC Name2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde
SMILESO=CCn1ccc2scc(Br)c2c1=O
InChIInChI=1S/C9H6BrNO2S/c10-6-5-14-7-1-2-11(3-4-12)9(13)8(6)7/h1-2,4-5H,3H2
InChIKeyDEKQMDXMLSXIOE-UHFFFAOYSA-N
XLogP2.02
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde?
The IUPAC name of 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde (CID 129227138) is 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde.
What is the SMILES notation for 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde?
The canonical SMILES for 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde is O=CCn1ccc2scc(Br)c2c1=O.
What is the InChIKey of 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde?
The InChIKey is DEKQMDXMLSXIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2S/c10-6-5-14-7-1-2-11(3-4-12)9(13)8(6)7/h1-2,4-5H,3H2.
What are the key properties of 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde?
2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde has a molecular weight of 272.12 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetaldehyde is sourced from PubChem (CID 129227138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).