[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C20H22N2O4S2 — CID 8850407

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCc1cccs1
InChIInChI=1S/C20H22N2O4S2/c23-18(21-12-15-6-5-11-27-15)13-26-20(25)16-7-1-2-8-17(16)28-14-19(24)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,21,23)
InChIKeyPVXYBZNCTYYVFD-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.94
Rot. Bonds8

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 8850407) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID8850407
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCc1cccs1
InChIInChI=1S/C20H22N2O4S2/c23-18(21-12-15-6-5-11-27-15)13-26-20(25)16-7-1-2-8-17(16)28-14-19(24)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,21,23)
InChIKeyPVXYBZNCTYYVFD-UHFFFAOYSA-N
XLogP2.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2648719
[2-(cyclopentylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7209185
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7283935
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502283
[2-(2-iodoanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502259
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-1-carboxylate
CID 2364071
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502290
4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 3981931
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2644708
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2645169
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 43027310
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 41030457

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 8850407) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is PVXYBZNCTYYVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c23-18(21-12-15-6-5-11-27-15)13-26-20(25)16-7-1-2-8-17(16)28-14-19(24)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,21,23).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 418.54 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 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-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 8850407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).