[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate

C20H22N2O4S2 — CID 8728842

IUPAC[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2CCCC2=O)c1)NCCSCc1cccs1
InChIInChI=1S/C20H22N2O4S2/c23-18(21-8-11-27-14-17-6-3-10-28-17)13-26-20(25)15-4-1-5-16(12-15)22-9-2-7-19(22)24/h1,3-6,10,12H,2,7-9,11,13-14H2,(H,21,23)
InChIKeyOYVDSZRXYIHFOC-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.08
Rot. Bonds9

About [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate

[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8728842) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8728842
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2CCCC2=O)c1)NCCSCc1cccs1
InChIInChI=1S/C20H22N2O4S2/c23-18(21-8-11-27-14-17-6-3-10-28-17)13-26-20(25)15-4-1-5-16(12-15)22-9-2-7-19(22)24/h1,3-6,10,12H,2,7-9,11,13-14H2,(H,21,23)
InChIKeyOYVDSZRXYIHFOC-UHFFFAOYSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8950995
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate
CID 8864901
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-fluorobenzoate
CID 8868542
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728852
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729151
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate
CID 8866315
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727239
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728487
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727172
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726499
3-(2-oxopyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 3244167
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-fluorobenzoate
CID 8861273

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 8728842) is [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is O=C(COC(=O)c1cccc(N2CCCC2=O)c1)NCCSCc1cccs1.
What is the InChIKey of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is OYVDSZRXYIHFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c23-18(21-8-11-27-14-17-6-3-10-28-17)13-26-20(25)15-4-1-5-16(12-15)22-9-2-7-19(22)24/h1,3-6,10,12H,2,7-9,11,13-14H2,(H,21,23).
What are the key properties of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 418.54 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8728842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).