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

C7H7IO2S — CID 59014058

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

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

methyl 4-iodo-5-methylthiophene-2-carboxylate (PubChem CID 59014058) has the molecular formula C7H7IO2S and a molecular weight of 282.10 g/mol. Its IUPAC name is methyl 4-iodo-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-iodo-5-methylthiophene-2-carboxylate
PubChem CID59014058
Molecular FormulaC7H7IO2S
Molecular Weight282.10 g/mol
Exact Mass281.92
IUPAC Namemethyl 4-iodo-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(I)c(C)s1
InChIInChI=1S/C7H7IO2S/c1-4-5(8)3-6(11-4)7(9)10-2/h3H,1-2H3
InChIKeyKZNQIXNXLRMRIH-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 4-iodo-5-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-iodo-5-methylthiophene-2-carboxylate (CID 59014058) is methyl 4-iodo-5-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-iodo-5-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-iodo-5-methylthiophene-2-carboxylate is COC(=O)c1cc(I)c(C)s1.
What is the InChIKey of methyl 4-iodo-5-methylthiophene-2-carboxylate?
The InChIKey is KZNQIXNXLRMRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IO2S/c1-4-5(8)3-6(11-4)7(9)10-2/h3H,1-2H3.
What are the key properties of methyl 4-iodo-5-methylthiophene-2-carboxylate?
methyl 4-iodo-5-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 4-iodo-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 59014058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).