2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate

C18H19ClN2O4S — CID 92968939

IUPAC2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1)OCCN1CCNC(=O)[C@H]1c1cccs1
InChIInChI=1S/C18H19ClN2O4S/c19-13-3-5-14(6-4-13)25-12-16(22)24-10-9-21-8-7-20-18(23)17(21)15-2-1-11-26-15/h1-6,11,17H,7-10,12H2,(H,20,23)/t17-/m1/s1
InChIKeyHCFUWRMPMNKJPX-QGZVFWFLSA-N
MW394.88 g/mol
LogP2.50
Rot. Bonds7

About 2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate

2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate (PubChem CID 92968939) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate
PubChem CID92968939
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1)OCCN1CCNC(=O)[C@H]1c1cccs1
InChIInChI=1S/C18H19ClN2O4S/c19-13-3-5-14(6-4-13)25-12-16(22)24-10-9-21-8-7-20-18(23)17(21)15-2-1-11-26-15/h1-6,11,17H,7-10,12H2,(H,20,23)/t17-/m1/s1
InChIKeyHCFUWRMPMNKJPX-QGZVFWFLSA-N
XLogP2.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate?
The IUPAC name of 2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate (CID 92968939) is 2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for 2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate?
The canonical SMILES for 2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate is O=C(COc1ccc(Cl)cc1)OCCN1CCNC(=O)[C@H]1c1cccs1.
What is the InChIKey of 2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate?
The InChIKey is HCFUWRMPMNKJPX-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c19-13-3-5-14(6-4-13)25-12-16(22)24-10-9-21-8-7-20-18(23)17(21)15-2-1-11-26-15/h1-6,11,17H,7-10,12H2,(H,20,23)/t17-/m1/s1.
What are the key properties of 2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate?
2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate has a molecular weight of 394.88 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-oxo-2-thiophen-2-ylpiperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 92968939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).