4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde

C12H7NO2S — CID 18357489

IUPAC4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde
SMILESO=Cc1cscc1-c1noc2ccccc12
InChIInChI=1S/C12H7NO2S/c14-5-8-6-16-7-10(8)12-9-3-1-2-4-11(9)15-13-12/h1-7H
InChIKeyMQBXECBJTUPJIJ-UHFFFAOYSA-N
MW229.26 g/mol
LogP3.37
Rot. Bonds2

About 4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde

4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde (PubChem CID 18357489) has the molecular formula C12H7NO2S and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde.

Molecular Properties

Compound Name4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde
PubChem CID18357489
Molecular FormulaC12H7NO2S
Molecular Weight229.26 g/mol
Exact Mass229.02
IUPAC Name4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde
SMILESO=Cc1cscc1-c1noc2ccccc12
InChIInChI=1S/C12H7NO2S/c14-5-8-6-16-7-10(8)12-9-3-1-2-4-11(9)15-13-12/h1-7H
InChIKeyMQBXECBJTUPJIJ-UHFFFAOYSA-N
XLogP3.37
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 53.37
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 4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde?
The IUPAC name of 4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde (CID 18357489) is 4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde.
What is the SMILES notation for 4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde?
The canonical SMILES for 4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde is O=Cc1cscc1-c1noc2ccccc12.
What is the InChIKey of 4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde?
The InChIKey is MQBXECBJTUPJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2S/c14-5-8-6-16-7-10(8)12-9-3-1-2-4-11(9)15-13-12/h1-7H.
What are the key properties of 4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde?
4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde has a molecular weight of 229.26 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzoxazol-3-yl)thiophene-3-carbaldehyde is sourced from PubChem (CID 18357489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).