[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate

C19H17BrClNO5S — CID 24526996

IUPAC[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESCSc1ccc(C(=O)COC(=O)COc2ccc(Cl)cc2Br)cc1NC(C)=O
InChIInChI=1S/C19H17BrClNO5S/c1-11(23)22-15-7-12(3-6-18(15)28-2)16(24)9-27-19(25)10-26-17-5-4-13(21)8-14(17)20/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyBNFAYXJIOHLQBX-UHFFFAOYSA-N
MW486.77 g/mol
LogP4.59
Rot. Bonds8

About [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate

[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 24526996) has the molecular formula C19H17BrClNO5S and a molecular weight of 486.77 g/mol. Its IUPAC name is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
PubChem CID24526996
Molecular FormulaC19H17BrClNO5S
Molecular Weight486.77 g/mol
Exact Mass484.97
IUPAC Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESCSc1ccc(C(=O)COC(=O)COc2ccc(Cl)cc2Br)cc1NC(C)=O
InChIInChI=1S/C19H17BrClNO5S/c1-11(23)22-15-7-12(3-6-18(15)28-2)16(24)9-27-19(25)10-26-17-5-4-13(21)8-14(17)20/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyBNFAYXJIOHLQBX-UHFFFAOYSA-N
XLogP4.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.77
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 26968947
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 27348164
2-(2-bromo-4-chlorophenoxy)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 55373790
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 55314951
N-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylsulfanylphenyl]acetamide
CID 60515712
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525699
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 42973290
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 24526063
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 24526075
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8846348
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8737778
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 26967839

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate (CID 24526996) is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate is CSc1ccc(C(=O)COC(=O)COc2ccc(Cl)cc2Br)cc1NC(C)=O.
What is the InChIKey of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The InChIKey is BNFAYXJIOHLQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClNO5S/c1-11(23)22-15-7-12(3-6-18(15)28-2)16(24)9-27-19(25)10-26-17-5-4-13(21)8-14(17)20/h3-8H,9-10H2,1-2H3,(H,22,23).
What are the key properties of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate has a molecular weight of 486.77 g/mol, XLogP of 4.59, 8 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] 2-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 24526996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).