4-methoxy-1-benzothiophene-2,3-dicarbaldehyde

C11H8O3S — CID 155577490

IUPAC4-methoxy-1-benzothiophene-2,3-dicarbaldehyde
SMILESCOc1cccc2sc(C=O)c(C=O)c12
InChIInChI=1S/C11H8O3S/c1-14-8-3-2-4-9-11(8)7(5-12)10(6-13)15-9/h2-6H,1H3
InChIKeyXGCNPUBAVJWEDY-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.53
Rot. Bonds3

About 4-methoxy-1-benzothiophene-2,3-dicarbaldehyde

4-methoxy-1-benzothiophene-2,3-dicarbaldehyde (PubChem CID 155577490) has the molecular formula C11H8O3S and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-methoxy-1-benzothiophene-2,3-dicarbaldehyde.

Molecular Properties

Compound Name4-methoxy-1-benzothiophene-2,3-dicarbaldehyde
PubChem CID155577490
Molecular FormulaC11H8O3S
Molecular Weight220.25 g/mol
Exact Mass220.02
IUPAC Name4-methoxy-1-benzothiophene-2,3-dicarbaldehyde
SMILESCOc1cccc2sc(C=O)c(C=O)c12
InChIInChI=1S/C11H8O3S/c1-14-8-3-2-4-9-11(8)7(5-12)10(6-13)15-9/h2-6H,1H3
InChIKeyXGCNPUBAVJWEDY-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.53
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-methoxy-1-benzothiophene-2,3-dicarbaldehyde?
The IUPAC name of 4-methoxy-1-benzothiophene-2,3-dicarbaldehyde (CID 155577490) is 4-methoxy-1-benzothiophene-2,3-dicarbaldehyde.
What is the SMILES notation for 4-methoxy-1-benzothiophene-2,3-dicarbaldehyde?
The canonical SMILES for 4-methoxy-1-benzothiophene-2,3-dicarbaldehyde is COc1cccc2sc(C=O)c(C=O)c12.
What is the InChIKey of 4-methoxy-1-benzothiophene-2,3-dicarbaldehyde?
The InChIKey is XGCNPUBAVJWEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3S/c1-14-8-3-2-4-9-11(8)7(5-12)10(6-13)15-9/h2-6H,1H3.
What are the key properties of 4-methoxy-1-benzothiophene-2,3-dicarbaldehyde?
4-methoxy-1-benzothiophene-2,3-dicarbaldehyde has a molecular weight of 220.25 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-benzothiophene-2,3-dicarbaldehyde is sourced from PubChem (CID 155577490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).