methyl 5-iodo-4-methylthiophene-2-carboxylate

C7H7IO2S — CID 71570028

IUPACmethyl 5-iodo-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(I)s1
InChIInChI=1S/C7H7IO2S/c1-4-3-5(7(9)10-2)11-6(4)8/h3H,1-2H3
InChIKeyCAKODLZEXHTCGE-UHFFFAOYSA-N
MW282.10 g/mol
LogP2.45
Rot. Bonds1

About methyl 5-iodo-4-methylthiophene-2-carboxylate

methyl 5-iodo-4-methylthiophene-2-carboxylate (PubChem CID 71570028) has the molecular formula C7H7IO2S and a molecular weight of 282.10 g/mol. Its IUPAC name is methyl 5-iodo-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodo-4-methylthiophene-2-carboxylate
PubChem CID71570028
Molecular FormulaC7H7IO2S
Molecular Weight282.10 g/mol
Exact Mass281.92
IUPAC Namemethyl 5-iodo-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(I)s1
InChIInChI=1S/C7H7IO2S/c1-4-3-5(7(9)10-2)11-6(4)8/h3H,1-2H3
InChIKeyCAKODLZEXHTCGE-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-iodo-4-methylthiophene-2-carboxylate (CID 71570028) is methyl 5-iodo-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-iodo-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-iodo-4-methylthiophene-2-carboxylate is COC(=O)c1cc(C)c(I)s1.
What is the InChIKey of methyl 5-iodo-4-methylthiophene-2-carboxylate?
The InChIKey is CAKODLZEXHTCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IO2S/c1-4-3-5(7(9)10-2)11-6(4)8/h3H,1-2H3.
What are the key properties of methyl 5-iodo-4-methylthiophene-2-carboxylate?
methyl 5-iodo-4-methylthiophene-2-carboxylate has a molecular weight of 282.10 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 71570028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).