methyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate

C14H12BrNO5S — CID 175428816

IUPACmethyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate
SMILESCOC(=O)COc1ccc(Br)nc1-c1ccc(C(=O)OC)s1
InChIInChI=1S/C14H12BrNO5S/c1-19-12(17)7-21-8-3-6-11(15)16-13(8)9-4-5-10(22-9)14(18)20-2/h3-6H,7H2,1-2H3
InChIKeyKKNQSZYVCGLYES-UHFFFAOYSA-N
MW386.22 g/mol
LogP2.91
Rot. Bonds5

About methyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate

methyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate (PubChem CID 175428816) has the molecular formula C14H12BrNO5S and a molecular weight of 386.22 g/mol. Its IUPAC name is methyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate
PubChem CID175428816
Molecular FormulaC14H12BrNO5S
Molecular Weight386.22 g/mol
Exact Mass384.96
IUPAC Namemethyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate
SMILESCOC(=O)COc1ccc(Br)nc1-c1ccc(C(=O)OC)s1
InChIInChI=1S/C14H12BrNO5S/c1-19-12(17)7-21-8-3-6-11(15)16-13(8)9-4-5-10(22-9)14(18)20-2/h3-6H,7H2,1-2H3
InChIKeyKKNQSZYVCGLYES-UHFFFAOYSA-N
XLogP2.91
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate (CID 175428816) is methyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate is COC(=O)COc1ccc(Br)nc1-c1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate?
The InChIKey is KKNQSZYVCGLYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO5S/c1-19-12(17)7-21-8-3-6-11(15)16-13(8)9-4-5-10(22-9)14(18)20-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate?
methyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate has a molecular weight of 386.22 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-bromo-3-(2-methoxy-2-oxoethoxy)-2-pyridinyl]thiophene-2-carboxylate is sourced from PubChem (CID 175428816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).