3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde

C10H7IO2S — CID 130900333

IUPAC3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde
SMILESCOc1cc(C=O)c2c(I)csc2c1
InChIInChI=1S/C10H7IO2S/c1-13-7-2-6(4-12)10-8(11)5-14-9(10)3-7/h2-5H,1H3
InChIKeyVQHURCPUQNEXML-UHFFFAOYSA-N
MW318.14 g/mol
LogP3.33
Rot. Bonds2

About 3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde

3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde (PubChem CID 130900333) has the molecular formula C10H7IO2S and a molecular weight of 318.14 g/mol. Its IUPAC name is 3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde.

Molecular Properties

Compound Name3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde
PubChem CID130900333
Molecular FormulaC10H7IO2S
Molecular Weight318.14 g/mol
Exact Mass317.92
IUPAC Name3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde
SMILESCOc1cc(C=O)c2c(I)csc2c1
InChIInChI=1S/C10H7IO2S/c1-13-7-2-6(4-12)10-8(11)5-14-9(10)3-7/h2-5H,1H3
InChIKeyVQHURCPUQNEXML-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-iodo-1-benzothiophene-4-carbaldehyde
CID 131190947
4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde
CID 131123421
3,5-dimethoxy-2-methylbenzaldehyde
CID 10214428
4-ethyl-6-methoxy-3-methyl-1-benzothiophene
CID 130985915
3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde
CID 100581852
4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde
CID 130971113
6-ethoxy-3-iodo-1-benzothiophene-4-thiol
CID 131122618
3-fluoro-6-methoxy-1-benzothiophene-4-thiol
CID 131122789
4-methoxythiophene-2-carbaldehyde
CID 18313550
CID 89013330
CID 89013330
2-hydroxy-3,5-dimethoxybenzaldehyde
CID 7172046
3,7-diiodo-5-methoxy-1-benzothiophene
CID 130866328

Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde?
The IUPAC name of 3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde (CID 130900333) is 3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde.
What is the SMILES notation for 3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde?
The canonical SMILES for 3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde is COc1cc(C=O)c2c(I)csc2c1.
What is the InChIKey of 3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde?
The InChIKey is VQHURCPUQNEXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IO2S/c1-13-7-2-6(4-12)10-8(11)5-14-9(10)3-7/h2-5H,1H3.
What are the key properties of 3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde?
3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde has a molecular weight of 318.14 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde is sourced from PubChem (CID 130900333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).