[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate

C19H21NO4S — CID 2430376

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(C)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C19H21NO4S/c1-13(2)14-5-7-15(8-6-14)20-18(22)12-24-19(23)10-9-16(21)17-4-3-11-25-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,22)
InChIKeyJCMXKMLOEFOTEC-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.02
Rot. Bonds8

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

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2430376) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2430376
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(C)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C19H21NO4S/c1-13(2)14-5-7-15(8-6-14)20-18(22)12-24-19(23)10-9-16(21)17-4-3-11-25-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,22)
InChIKeyJCMXKMLOEFOTEC-UHFFFAOYSA-N
XLogP4.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2430376) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate is CC(C)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is JCMXKMLOEFOTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13(2)14-5-7-15(8-6-14)20-18(22)12-24-19(23)10-9-16(21)17-4-3-11-25-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,22).
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 359.45 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2430376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).