[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

C21H21Cl2NO5S — CID 26968947

IUPAC[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCSc1ccc(C(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1NC(C)=O
InChIInChI=1S/C21H21Cl2NO5S/c1-13(25)24-17-10-14(5-8-20(17)30-2)18(26)12-29-21(27)4-3-9-28-19-7-6-15(22)11-16(19)23/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,24,25)
InChIKeyUGEMAUZSPNOJFF-UHFFFAOYSA-N
MW470.37 g/mol
LogP5.26
Rot. Bonds10

About [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 26968947) has the molecular formula C21H21Cl2NO5S and a molecular weight of 470.37 g/mol. Its IUPAC name is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
PubChem CID26968947
Molecular FormulaC21H21Cl2NO5S
Molecular Weight470.37 g/mol
Exact Mass469.05
IUPAC Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCSc1ccc(C(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1NC(C)=O
InChIInChI=1S/C21H21Cl2NO5S/c1-13(25)24-17-10-14(5-8-20(17)30-2)18(26)12-29-21(27)4-3-9-28-19-7-6-15(22)11-16(19)23/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,24,25)
InChIKeyUGEMAUZSPNOJFF-UHFFFAOYSA-N
XLogP5.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.26
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-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 24526996
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 16556562
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 27348164
[2-(4-methoxyanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 2357919
3-acetamido-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylbenzamide
CID 86863926
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 2510840
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 16556563
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 27197789
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 16595399
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 17260200
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 24526075
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 25365035

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (CID 26968947) is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is CSc1ccc(C(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1NC(C)=O.
What is the InChIKey of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is UGEMAUZSPNOJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO5S/c1-13(25)24-17-10-14(5-8-20(17)30-2)18(26)12-29-21(27)4-3-9-28-19-7-6-15(22)11-16(19)23/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,24,25).
What are the key properties of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 470.37 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 26968947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).