ethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate

C11H12Cl3NO3S — CID 2799310

IUPACethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO3S/c1-3-6-5-7(9(16)18-4-2)8(19-6)15-10(17)11(12,13)14/h5H,3-4H2,1-2H3,(H,15,17)
InChIKeyJIWMHHLWABSHAE-UHFFFAOYSA-N
MW344.65 g/mol
LogP3.80
Rot. Bonds4

About ethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate (PubChem CID 2799310) has the molecular formula C11H12Cl3NO3S and a molecular weight of 344.65 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
PubChem CID2799310
Molecular FormulaC11H12Cl3NO3S
Molecular Weight344.65 g/mol
Exact Mass342.96
IUPAC Nameethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO3S/c1-3-6-5-7(9(16)18-4-2)8(19-6)15-10(17)11(12,13)14/h5H,3-4H2,1-2H3,(H,15,17)
InChIKeyJIWMHHLWABSHAE-UHFFFAOYSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate (CID 2799310) is ethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate?
The InChIKey is JIWMHHLWABSHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO3S/c1-3-6-5-7(9(16)18-4-2)8(19-6)15-10(17)11(12,13)14/h5H,3-4H2,1-2H3,(H,15,17).
What are the key properties of ethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate has a molecular weight of 344.65 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2799310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).