[2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate

C18H17Cl2NO4S — CID 7873004

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
SMILESCSc1cccc(NC(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H17Cl2NO4S/c1-11(25-16-7-6-12(19)8-15(16)20)18(23)24-10-17(22)21-13-4-3-5-14(9-13)26-2/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyFOOJGGUQROVALY-LLVKDONJSA-N
MW414.31 g/mol
LogP4.66
Rot. Bonds7

About [2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 7873004) has the molecular formula C18H17Cl2NO4S and a molecular weight of 414.31 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
PubChem CID7873004
Molecular FormulaC18H17Cl2NO4S
Molecular Weight414.31 g/mol
Exact Mass413.03
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
SMILESCSc1cccc(NC(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H17Cl2NO4S/c1-11(25-16-7-6-12(19)8-15(16)20)18(23)24-10-17(22)21-13-4-3-5-14(9-13)26-2/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyFOOJGGUQROVALY-LLVKDONJSA-N
XLogP4.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862601
[2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872964
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 2927512
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1322745
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 23764450
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862700
[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872971
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872831
[2-(methylamino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862401
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872987
[2-(2,4-difluoroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872967
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862687

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate (CID 7873004) is [2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate is CSc1cccc(NC(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is FOOJGGUQROVALY-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17Cl2NO4S/c1-11(25-16-7-6-12(19)8-15(16)20)18(23)24-10-17(22)21-13-4-3-5-14(9-13)26-2/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m1/s1.
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 414.31 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 7873004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).