(2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate

C23H21NO4S2 — CID 3577313

IUPAC(2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
SMILESO=C(CCCC(=O)OCC(=O)c1cccs1)Nc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C23H21NO4S2/c25-20(21-8-5-15-29-21)16-28-23(27)10-4-9-22(26)24-17-11-13-19(14-12-17)30-18-6-2-1-3-7-18/h1-3,5-8,11-15H,4,9-10,16H2,(H,24,26)
InChIKeyFMPLMODCEBPJST-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.43
Rot. Bonds10

About (2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate

(2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate (PubChem CID 3577313) has the molecular formula C23H21NO4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
PubChem CID3577313
Molecular FormulaC23H21NO4S2
Molecular Weight439.56 g/mol
Exact Mass439.09
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
SMILESO=C(CCCC(=O)OCC(=O)c1cccs1)Nc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C23H21NO4S2/c25-20(21-8-5-15-29-21)16-28-23(27)10-4-9-22(26)24-17-11-13-19(14-12-17)30-18-6-2-1-3-7-18/h1-3,5-8,11-15H,4,9-10,16H2,(H,24,26)
InChIKeyFMPLMODCEBPJST-UHFFFAOYSA-N
XLogP5.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate
CID 3158842
[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638806
[2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate
CID 5189095
[2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638810
[2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4226196
(1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate
CID 5104878
(2-oxo-2-thiophen-2-ylethyl) 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate
CID 3995230
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4138289
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891018
5-oxo-N-(4-propan-2-yloxyphenyl)-5-thiophen-2-ylpentanamide
CID 110298049
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7603730
[2-(4-benzamidophenyl)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 24519805

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate (CID 3577313) is (2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate is O=C(CCCC(=O)OCC(=O)c1cccs1)Nc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate?
The InChIKey is FMPLMODCEBPJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S2/c25-20(21-8-5-15-29-21)16-28-23(27)10-4-9-22(26)24-17-11-13-19(14-12-17)30-18-6-2-1-3-7-18/h1-3,5-8,11-15H,4,9-10,16H2,(H,24,26).
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate?
(2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate has a molecular weight of 439.56 g/mol, XLogP of 5.43, 10 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-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate is sourced from PubChem (CID 3577313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).