2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde

C9H7NO2S — CID 115084763

IUPAC2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(Cc2cccs2)n1
InChIInChI=1S/C9H7NO2S/c11-5-7-6-12-9(10-7)4-8-2-1-3-13-8/h1-3,5-6H,4H2
InChIKeyPHDNOWQOXZDGHI-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.14
Rot. Bonds3

About 2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde

2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde (PubChem CID 115084763) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde
PubChem CID115084763
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(Cc2cccs2)n1
InChIInChI=1S/C9H7NO2S/c11-5-7-6-12-9(10-7)4-8-2-1-3-13-8/h1-3,5-6H,4H2
InChIKeyPHDNOWQOXZDGHI-UHFFFAOYSA-N
XLogP2.14
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde (CID 115084763) is 2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde is O=Cc1coc(Cc2cccs2)n1.
What is the InChIKey of 2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is PHDNOWQOXZDGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c11-5-7-6-12-9(10-7)4-8-2-1-3-13-8/h1-3,5-6H,4H2.
What are the key properties of 2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde?
2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 193.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethyl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 115084763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).