[2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate

C15H15NO3S — CID 4801524

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate
SMILESCC(NC(=O)COC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C15H15NO3S/c1-11(12-6-3-2-4-7-12)16-14(17)10-19-15(18)13-8-5-9-20-13/h2-9,11H,10H2,1H3,(H,16,17)
InChIKeyDRKVWRAVMNQQFV-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.78
Rot. Bonds5

About [2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate (PubChem CID 4801524) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate
PubChem CID4801524
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate
SMILESCC(NC(=O)COC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C15H15NO3S/c1-11(12-6-3-2-4-7-12)16-14(17)10-19-15(18)13-8-5-9-20-13/h2-9,11H,10H2,1H3,(H,16,17)
InChIKeyDRKVWRAVMNQQFV-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate (CID 4801524) is [2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate is CC(NC(=O)COC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate?
The InChIKey is DRKVWRAVMNQQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-11(12-6-3-2-4-7-12)16-14(17)10-19-15(18)13-8-5-9-20-13/h2-9,11H,10H2,1H3,(H,16,17).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] thiophene-2-carboxylate is sourced from PubChem (CID 4801524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).