[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

C22H22N4O4S2 — CID 46610826

IUPAC[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCC(=O)c2ccc(N3CCCC3=O)cc2)nnc1-c1cccs1
InChIInChI=1S/C22H22N4O4S2/c1-2-25-21(18-5-4-12-31-18)23-24-22(25)32-14-20(29)30-13-17(27)15-7-9-16(10-8-15)26-11-3-6-19(26)28/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3
InChIKeyKHFWXVVQYPGHEO-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.67
Rot. Bonds9

About [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 46610826) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID46610826
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Name[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCC(=O)c2ccc(N3CCCC3=O)cc2)nnc1-c1cccs1
InChIInChI=1S/C22H22N4O4S2/c1-2-25-21(18-5-4-12-31-18)23-24-22(25)32-14-20(29)30-13-17(27)15-7-9-16(10-8-15)26-11-3-6-19(26)28/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3
InChIKeyKHFWXVVQYPGHEO-UHFFFAOYSA-N
XLogP3.67
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-(2-oxopyrrolidin-1-yl)ethyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 55345752
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 32972869
3-[4-ethyl-5-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 8975471
[2-oxo-2-(propylamino)ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 42154097
ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate
CID 55402235
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146493
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-methylthiophene-2-carboxylate
CID 8647743
(2-methyl-1,3-thiazol-4-yl)methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 75401664
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146550
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8950032
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146529
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41094019

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 46610826) is [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCn1c(SCC(=O)OCC(=O)c2ccc(N3CCCC3=O)cc2)nnc1-c1cccs1.
What is the InChIKey of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is KHFWXVVQYPGHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-2-25-21(18-5-4-12-31-18)23-24-22(25)32-14-20(29)30-13-17(27)15-7-9-16(10-8-15)26-11-3-6-19(26)28/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3.
What are the key properties of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 470.58 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 46610826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).