[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate

C21H19FN2O5S — CID 18777286

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCC(=O)N1CCCC1=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O5S/c22-14-7-9-15(10-8-14)23-18(25)13-30-17-5-2-1-4-16(17)21(28)29-12-20(27)24-11-3-6-19(24)26/h1-2,4-5,7-10H,3,6,11-13H2,(H,23,25)
InChIKeyCYMKJSXKEFOARS-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.86
Rot. Bonds7

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 18777286) has the molecular formula C21H19FN2O5S and a molecular weight of 430.46 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID18777286
Molecular FormulaC21H19FN2O5S
Molecular Weight430.46 g/mol
Exact Mass430.10
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCC(=O)N1CCCC1=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O5S/c22-14-7-9-15(10-8-14)23-18(25)13-30-17-5-2-1-4-16(17)21(28)29-12-20(27)24-11-3-6-19(24)26/h1-2,4-5,7-10H,3,6,11-13H2,(H,23,25)
InChIKeyCYMKJSXKEFOARS-UHFFFAOYSA-N
XLogP2.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 42966920
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114273
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114351
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114247
ethyl 4-[2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 42984173
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106291
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 55468619
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
(3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate
CID 17497401
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 55308465
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892928

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate (CID 18777286) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate is O=C(CSc1ccccc1C(=O)OCC(=O)N1CCCC1=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is CYMKJSXKEFOARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S/c22-14-7-9-15(10-8-14)23-18(25)13-30-17-5-2-1-4-16(17)21(28)29-12-20(27)24-11-3-6-19(24)26/h1-2,4-5,7-10H,3,6,11-13H2,(H,23,25).
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 430.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 18777286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).