4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde

C10H7IO2S — CID 131123421

IUPAC4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde
SMILESCOc1csc2ccc(C=O)c(I)c12
InChIInChI=1S/C10H7IO2S/c1-13-7-5-14-8-3-2-6(4-12)10(11)9(7)8/h2-5H,1H3
InChIKeyCBEAVINJIVQAKN-UHFFFAOYSA-N
MW318.13 g/mol
LogP3.33
Rot. Bonds2

About 4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde

4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde (PubChem CID 131123421) has the molecular formula C10H7IO2S and a molecular weight of 318.13 g/mol. Its IUPAC name is 4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde
PubChem CID131123421
Molecular FormulaC10H7IO2S
Molecular Weight318.13 g/mol
Exact Mass317.92
IUPAC Name4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde
SMILESCOc1csc2ccc(C=O)c(I)c12
InChIInChI=1S/C10H7IO2S/c1-13-7-5-14-8-3-2-6(4-12)10(11)9(7)8/h2-5H,1H3
InChIKeyCBEAVINJIVQAKN-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 ≤ 500318.13
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

5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 131150715
4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde
CID 130793746
3-hydroxy-5-methoxy-1-benzothiophene-4-carbaldehyde
CID 130913403
3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile
CID 131197251
4-methoxy-1-benzothiophene-5-carbaldehyde
CID 18542549
4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde
CID 130971113
3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde
CID 130900333
3-fluoro-4-methoxy-1-benzothiophene-7-carbaldehyde
CID 131053295
2-iodo-7-methoxy-1-benzothiophene-4-carbaldehyde
CID 131145576
6-iodo-3,4-dimethoxy-1-benzothiophene
CID 131053482
5-chloro-4-ethyl-3-methoxy-1-benzothiophene
CID 131096691
4-iodo-3-methoxy-6-methyl-1-benzothiophene
CID 130941722

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde (CID 131123421) is 4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde is COc1csc2ccc(C=O)c(I)c12.
What is the InChIKey of 4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde?
The InChIKey is CBEAVINJIVQAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IO2S/c1-13-7-5-14-8-3-2-6(4-12)10(11)9(7)8/h2-5H,1H3.
What are the key properties of 4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde?
4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde has a molecular weight of 318.13 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 4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 131123421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).