[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate

C18H17BrFNO5S — CID 46645086

IUPAC[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)COc2ccc(F)cc2Br)s1
InChIInChI=1S/C18H17BrFNO5S/c1-11(22)21-7-6-13-3-5-17(27-13)15(23)9-26-18(24)10-25-16-4-2-12(20)8-14(16)19/h2-5,8H,6-7,9-10H2,1H3,(H,21,22)
InChIKeyJHYLSNYDBPWJAJ-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.13
Rot. Bonds9

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate (PubChem CID 46645086) has the molecular formula C18H17BrFNO5S and a molecular weight of 458.31 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
PubChem CID46645086
Molecular FormulaC18H17BrFNO5S
Molecular Weight458.31 g/mol
Exact Mass457.00
IUPAC Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)COc2ccc(F)cc2Br)s1
InChIInChI=1S/C18H17BrFNO5S/c1-11(22)21-7-6-13-3-5-17(27-13)15(23)9-26-18(24)10-25-16-4-2-12(20)8-14(16)19/h2-5,8H,6-7,9-10H2,1H3,(H,21,22)
InChIKeyJHYLSNYDBPWJAJ-UHFFFAOYSA-N
XLogP3.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 8521287
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55448931
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 24526591
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 27315281
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 18229368
4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 27352967
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 27350415
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 18100897
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 27354643
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525761
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 27591988
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate (CID 46645086) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate.
What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate is CC(=O)NCCc1ccc(C(=O)COC(=O)COc2ccc(F)cc2Br)s1.
What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The InChIKey is JHYLSNYDBPWJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO5S/c1-11(22)21-7-6-13-3-5-17(27-13)15(23)9-26-18(24)10-25-16-4-2-12(20)8-14(16)19/h2-5,8H,6-7,9-10H2,1H3,(H,21,22).
What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate has a molecular weight of 458.31 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate is sourced from PubChem (CID 46645086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).