[2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C22H24N2O4S — CID 7209183

IUPAC[2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCc1ccccc1
InChIInChI=1S/C22H24N2O4S/c25-20(23-14-17-8-2-1-3-9-17)15-28-22(27)18-10-4-5-11-19(18)29-16-21(26)24-12-6-7-13-24/h1-5,8-11H,6-7,12-16H2,(H,23,25)
InChIKeyOZDNJSFSXOHUKN-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.87
Rot. Bonds8

About [2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 7209183) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID7209183
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCc1ccccc1
InChIInChI=1S/C22H24N2O4S/c25-20(23-14-17-8-2-1-3-9-17)15-28-22(27)18-10-4-5-11-19(18)29-16-21(26)24-12-6-7-13-24/h1-5,8-11H,6-7,12-16H2,(H,23,25)
InChIKeyOZDNJSFSXOHUKN-UHFFFAOYSA-N
XLogP2.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 7209183) is [2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is OZDNJSFSXOHUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c25-20(23-14-17-8-2-1-3-9-17)15-28-22(27)18-10-4-5-11-19(18)29-16-21(26)24-12-6-7-13-24/h1-5,8-11H,6-7,12-16H2,(H,23,25).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 412.51 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 7209183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).