ethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate

C17H25IN4O4S — CID 158506295

IUPACethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1nc(I)c(CC)[nH]1.CCOC(=O)c1nc(SC)c(CC)[nH]1
InChIInChI=1S/C9H14N2O2S.C8H11IN2O2/c1-4-6-8(14-3)11-7(10-6)9(12)13-5-2;1-3-5-6(9)11-7(10-5)8(12)13-4-2/h4-5H2,1-3H3,(H,10,11);3-4H2,1-2H3,(H,10,11)
InChIKeyHKMSBCWKARAOGF-UHFFFAOYSA-N
MW508.38 g/mol
LogP3.62
Rot. Bonds7

About ethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate

ethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate (PubChem CID 158506295) has the molecular formula C17H25IN4O4S and a molecular weight of 508.38 g/mol. Its IUPAC name is ethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate
PubChem CID158506295
Molecular FormulaC17H25IN4O4S
Molecular Weight508.38 g/mol
Exact Mass508.06
IUPAC Nameethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1nc(I)c(CC)[nH]1.CCOC(=O)c1nc(SC)c(CC)[nH]1
InChIInChI=1S/C9H14N2O2S.C8H11IN2O2/c1-4-6-8(14-3)11-7(10-6)9(12)13-5-2;1-3-5-6(9)11-7(10-5)8(12)13-4-2/h4-5H2,1-3H3,(H,10,11);3-4H2,1-2H3,(H,10,11)
InChIKeyHKMSBCWKARAOGF-UHFFFAOYSA-N
XLogP3.62
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate?
The IUPAC name of ethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate (CID 158506295) is ethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate?
The canonical SMILES for ethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate is CCOC(=O)c1nc(I)c(CC)[nH]1.CCOC(=O)c1nc(SC)c(CC)[nH]1.
What is the InChIKey of ethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate?
The InChIKey is HKMSBCWKARAOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S.C8H11IN2O2/c1-4-6-8(14-3)11-7(10-6)9(12)13-5-2;1-3-5-6(9)11-7(10-5)8(12)13-4-2/h4-5H2,1-3H3,(H,10,11);3-4H2,1-2H3,(H,10,11).
What are the key properties of ethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate?
ethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate has a molecular weight of 508.38 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-4-iodo-1H-imidazole-2-carboxylate;ethyl 5-ethyl-4-methylsulfanyl-1H-imidazole-2-carboxylate is sourced from PubChem (CID 158506295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).