[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate

C18H21NO4S — CID 2409587

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C18H21NO4S/c1-13(2)11-22-15-7-5-14(6-8-15)18(21)23-12-17(20)19-10-16-4-3-9-24-16/h3-9,13H,10-12H2,1-2H3,(H,19,20)
InChIKeyCDULRUZHPFKBAI-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.26
Rot. Bonds8

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate (PubChem CID 2409587) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate
PubChem CID2409587
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C18H21NO4S/c1-13(2)11-22-15-7-5-14(6-8-15)18(21)23-12-17(20)19-10-16-4-3-9-24-16/h3-9,13H,10-12H2,1-2H3,(H,19,20)
InChIKeyCDULRUZHPFKBAI-UHFFFAOYSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate (CID 2409587) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate?
The InChIKey is CDULRUZHPFKBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13(2)11-22-15-7-5-14(6-8-15)18(21)23-12-17(20)19-10-16-4-3-9-24-16/h3-9,13H,10-12H2,1-2H3,(H,19,20).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate has a molecular weight of 347.44 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 2409587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).