[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate

C16H18N2O4S — CID 7602649

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NCCO)NCc1cccs1
InChIInChI=1S/C16H18N2O4S/c19-8-7-17-14-6-2-1-5-13(14)16(21)22-11-15(20)18-10-12-4-3-9-23-12/h1-6,9,17,19H,7-8,10-11H2,(H,18,20)
InChIKeyINSGVAAPNXCGBE-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.63
Rot. Bonds8

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

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 7602649) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate
PubChem CID7602649
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NCCO)NCc1cccs1
InChIInChI=1S/C16H18N2O4S/c19-8-7-17-14-6-2-1-5-13(14)16(21)22-11-15(20)18-10-12-4-3-9-23-12/h1-6,9,17,19H,7-8,10-11H2,(H,18,20)
InChIKeyINSGVAAPNXCGBE-UHFFFAOYSA-N
XLogP1.63
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate (CID 7602649) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate is O=C(COC(=O)c1ccccc1NCCO)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is INSGVAAPNXCGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c19-8-7-17-14-6-2-1-5-13(14)16(21)22-11-15(20)18-10-12-4-3-9-23-12/h1-6,9,17,19H,7-8,10-11H2,(H,18,20).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 334.40 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 7602649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).