[2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C19H20ClNO3S — CID 2380472

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)NCCc1ccccc1
InChIInChI=1S/C19H20ClNO3S/c20-16-6-8-17(9-7-16)25-13-11-19(23)24-14-18(22)21-12-10-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,21,22)
InChIKeyOHEQLHSALIYLAC-UHFFFAOYSA-N
MW377.89 g/mol
LogP3.72
Rot. Bonds9

About [2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 2380472) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID2380472
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)NCCc1ccccc1
InChIInChI=1S/C19H20ClNO3S/c20-16-6-8-17(9-7-16)25-13-11-19(23)24-14-18(22)21-12-10-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,21,22)
InChIKeyOHEQLHSALIYLAC-UHFFFAOYSA-N
XLogP3.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 2380472) is [2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is O=C(COC(=O)CCSc1ccc(Cl)cc1)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is OHEQLHSALIYLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c20-16-6-8-17(9-7-16)25-13-11-19(23)24-14-18(22)21-12-10-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,21,22).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 377.89 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 2380472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).