[2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate

C15H15NO3S — CID 724429

IUPAC[2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESCCc1ccc(NC(=O)COC(=O)c2cccs2)cc1
InChIInChI=1S/C15H15NO3S/c1-2-11-5-7-12(8-6-11)16-14(17)10-19-15(18)13-4-3-9-20-13/h3-9H,2,10H2,1H3,(H,16,17)
InChIKeySAFCKEMCNJGBBL-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.11
Rot. Bonds5

About [2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate

[2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 724429) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID724429
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESCCc1ccc(NC(=O)COC(=O)c2cccs2)cc1
InChIInChI=1S/C15H15NO3S/c1-2-11-5-7-12(8-6-11)16-14(17)10-19-15(18)13-4-3-9-20-13/h3-9H,2,10H2,1H3,(H,16,17)
InChIKeySAFCKEMCNJGBBL-UHFFFAOYSA-N
XLogP3.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate (CID 724429) is [2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate is CCc1ccc(NC(=O)COC(=O)c2cccs2)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is SAFCKEMCNJGBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-2-11-5-7-12(8-6-11)16-14(17)10-19-15(18)13-4-3-9-20-13/h3-9H,2,10H2,1H3,(H,16,17).
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate?
[2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 724429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).