methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate

C13H11Br2NO3S — CID 177195870

IUPACmethyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(CCOc2cccnc2Br)s1
InChIInChI=1S/C13H11Br2NO3S/c1-18-13(17)11-7-8(14)10(20-11)4-6-19-9-3-2-5-16-12(9)15/h2-3,5,7H,4,6H2,1H3
InChIKeyUWWQLIZFKIJIHJ-UHFFFAOYSA-N
MW421.11 g/mol
LogP4.08
Rot. Bonds5

About methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate

methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate (PubChem CID 177195870) has the molecular formula C13H11Br2NO3S and a molecular weight of 421.11 g/mol. Its IUPAC name is methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate
PubChem CID177195870
Molecular FormulaC13H11Br2NO3S
Molecular Weight421.11 g/mol
Exact Mass418.88
IUPAC Namemethyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(CCOc2cccnc2Br)s1
InChIInChI=1S/C13H11Br2NO3S/c1-18-13(17)11-7-8(14)10(20-11)4-6-19-9-3-2-5-16-12(9)15/h2-3,5,7H,4,6H2,1H3
InChIKeyUWWQLIZFKIJIHJ-UHFFFAOYSA-N
XLogP4.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.11
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-3-pyridinyl)oxy]-N-methylpropanamide
CID 65101915
methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate
CID 16641111
2-[(2-bromo-3-pyridinyl)oxy]ethanol
CID 22036263
2-bromo-3-(3-methoxy-3-methylbutoxy)pyridine
CID 102975066
methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate
CID 165446791
methyl 5-bromo-4-pyridin-2-ylthiophene-2-carboxylate
CID 169144350
2-bromo-3-[2-(4-methoxyphenoxy)ethoxy]pyridine
CID 62047657
methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate
CID 16641153
2-bromo-3-(3-methylsulfonylpropoxy)pyridine
CID 63239076
methyl 5-amino-4-bromothiophene-2-carboxylate;hydrochloride
CID 172915979
2-bromo-3-[2-(3-bromophenoxy)ethoxy]pyridine
CID 62047656
methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate
CID 135380507

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate (CID 177195870) is methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate is COC(=O)c1cc(Br)c(CCOc2cccnc2Br)s1.
What is the InChIKey of methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate?
The InChIKey is UWWQLIZFKIJIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO3S/c1-18-13(17)11-7-8(14)10(20-11)4-6-19-9-3-2-5-16-12(9)15/h2-3,5,7H,4,6H2,1H3.
What are the key properties of methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate?
methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate has a molecular weight of 421.11 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 177195870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).