2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde

C7H6O3S — CID 139828068

IUPAC2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde
SMILESCOc1csc(C(=O)C=O)c1
InChIInChI=1S/C7H6O3S/c1-10-5-2-7(11-4-5)6(9)3-8/h2-4H,1H3
InChIKeyPBPXTDMRIMLNCD-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.14
Rot. Bonds3

About 2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde

2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde (PubChem CID 139828068) has the molecular formula C7H6O3S and a molecular weight of 170.19 g/mol. Its IUPAC name is 2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde
PubChem CID139828068
Molecular FormulaC7H6O3S
Molecular Weight170.19 g/mol
Exact Mass170.00
IUPAC Name2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde
SMILESCOc1csc(C(=O)C=O)c1
InChIInChI=1S/C7H6O3S/c1-10-5-2-7(11-4-5)6(9)3-8/h2-4H,1H3
InChIKeyPBPXTDMRIMLNCD-UHFFFAOYSA-N
XLogP1.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde (CID 139828068) is 2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde is COc1csc(C(=O)C=O)c1.
What is the InChIKey of 2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde?
The InChIKey is PBPXTDMRIMLNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S/c1-10-5-2-7(11-4-5)6(9)3-8/h2-4H,1H3.
What are the key properties of 2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde?
2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde has a molecular weight of 170.19 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 139828068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).