ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate

C11H9IO3S — CID 170924027

IUPACethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)C1Sc2ccc(I)cc2C1=O
InChIInChI=1S/C11H9IO3S/c1-2-15-11(14)10-9(13)7-5-6(12)3-4-8(7)16-10/h3-5,10H,2H2,1H3
InChIKeyLUUWBADBGRKPMK-UHFFFAOYSA-N
MW348.16 g/mol
LogP2.51
Rot. Bonds2

About ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate

ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate (PubChem CID 170924027) has the molecular formula C11H9IO3S and a molecular weight of 348.16 g/mol. Its IUPAC name is ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate
PubChem CID170924027
Molecular FormulaC11H9IO3S
Molecular Weight348.16 g/mol
Exact Mass347.93
IUPAC Nameethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)C1Sc2ccc(I)cc2C1=O
InChIInChI=1S/C11H9IO3S/c1-2-15-11(14)10-9(13)7-5-6(12)3-4-8(7)16-10/h3-5,10H,2H2,1H3
InChIKeyLUUWBADBGRKPMK-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate (CID 170924027) is ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate is CCOC(=O)C1Sc2ccc(I)cc2C1=O.
What is the InChIKey of ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate?
The InChIKey is LUUWBADBGRKPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IO3S/c1-2-15-11(14)10-9(13)7-5-6(12)3-4-8(7)16-10/h3-5,10H,2H2,1H3.
What are the key properties of ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate?
ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate has a molecular weight of 348.16 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 170924027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).