[2-oxo-2-(1-phenylethylamino)ethyl] 5-methylthiophene-2-carboxylate

C16H17NO3S — CID 4652045

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)s1
InChIInChI=1S/C16H17NO3S/c1-11-8-9-14(21-11)16(19)20-10-15(18)17-12(2)13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,17,18)
InChIKeyOFJKSTIAIINXQB-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.09
Rot. Bonds5

About [2-oxo-2-(1-phenylethylamino)ethyl] 5-methylthiophene-2-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] 5-methylthiophene-2-carboxylate (PubChem CID 4652045) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 5-methylthiophene-2-carboxylate
PubChem CID4652045
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)s1
InChIInChI=1S/C16H17NO3S/c1-11-8-9-14(21-11)16(19)20-10-15(18)17-12(2)13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,17,18)
InChIKeyOFJKSTIAIINXQB-UHFFFAOYSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.09
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] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 5-methylthiophene-2-carboxylate (CID 4652045) is [2-oxo-2-(1-phenylethylamino)ethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)s1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is OFJKSTIAIINXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-8-9-14(21-11)16(19)20-10-15(18)17-12(2)13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,17,18).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 5-methylthiophene-2-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.09, 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] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 4652045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).