[2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate

C18H19NO4S — CID 2103833

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)NCCc1ccccc1
InChIInChI=1S/C18H19NO4S/c20-15(16-7-4-12-24-16)8-9-18(22)23-13-17(21)19-11-10-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2,(H,19,21)
InChIKeyIKDBBSZWVVEHDJ-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.61
Rot. Bonds9

About [2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2103833) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2103833
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)NCCc1ccccc1
InChIInChI=1S/C18H19NO4S/c20-15(16-7-4-12-24-16)8-9-18(22)23-13-17(21)19-11-10-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2,(H,19,21)
InChIKeyIKDBBSZWVVEHDJ-UHFFFAOYSA-N
XLogP2.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2103833) is [2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(COC(=O)CCC(=O)c1cccs1)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is IKDBBSZWVVEHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-15(16-7-4-12-24-16)8-9-18(22)23-13-17(21)19-11-10-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2,(H,19,21).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 345.42 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2103833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).