[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate

C22H25NO3S — CID 3382235

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate
SMILESO=C(COC(=O)CCC1CCCC1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H25NO3S/c24-21(16-26-22(25)15-14-17-8-4-5-9-17)23-19-12-6-7-13-20(19)27-18-10-2-1-3-11-18/h1-3,6-7,10-13,17H,4-5,8-9,14-16H2,(H,23,24)
InChIKeyCSWQXWZTSDEJDW-UHFFFAOYSA-N
MW383.51 g/mol
LogP5.29
Rot. Bonds8

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate (PubChem CID 3382235) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate
PubChem CID3382235
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate
SMILESO=C(COC(=O)CCC1CCCC1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H25NO3S/c24-21(16-26-22(25)15-14-17-8-4-5-9-17)23-19-12-6-7-13-20(19)27-18-10-2-1-3-11-18/h1-3,6-7,10-13,17H,4-5,8-9,14-16H2,(H,23,24)
InChIKeyCSWQXWZTSDEJDW-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.51
LogP ≤ 55.29
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-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate (CID 3382235) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate is O=C(COC(=O)CCC1CCCC1)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate?
The InChIKey is CSWQXWZTSDEJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c24-21(16-26-22(25)15-14-17-8-4-5-9-17)23-19-12-6-7-13-20(19)27-18-10-2-1-3-11-18/h1-3,6-7,10-13,17H,4-5,8-9,14-16H2,(H,23,24).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate has a molecular weight of 383.51 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 3382235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).