ethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate

C16H18BrNO4S — CID 89041603

IUPACethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate
SMILESCCOOCc1ccc(-c2cc(CBr)nc(C(=O)OCC)c2)s1
InChIInChI=1S/C16H18BrNO4S/c1-3-20-16(19)14-8-11(7-12(9-17)18-14)15-6-5-13(23-15)10-22-21-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyUXIIBTLWNVFXOI-UHFFFAOYSA-N
MW400.29 g/mol
LogP4.35
Rot. Bonds8

About ethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate

ethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate (PubChem CID 89041603) has the molecular formula C16H18BrNO4S and a molecular weight of 400.29 g/mol. Its IUPAC name is ethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate
PubChem CID89041603
Molecular FormulaC16H18BrNO4S
Molecular Weight400.29 g/mol
Exact Mass399.01
IUPAC Nameethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate
SMILESCCOOCc1ccc(-c2cc(CBr)nc(C(=O)OCC)c2)s1
InChIInChI=1S/C16H18BrNO4S/c1-3-20-16(19)14-8-11(7-12(9-17)18-14)15-6-5-13(23-15)10-22-21-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyUXIIBTLWNVFXOI-UHFFFAOYSA-N
XLogP4.35
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate
CID 102149888
ethyl 2-(5-methylthiophen-2-yl)-1,3-oxazole-4-carboxylate
CID 171366901
ethyl 4-(5-bromothiophen-2-yl)benzoate
CID 11630973
ethyl 6-(hydroxymethyl)-4-(1-methylpyrrol-2-yl)pyridine-2-carboxylate
CID 70892117
6-ethyl-4-(2-methoxy-1,3-thiazol-5-yl)pyridine-2-carboxamide
CID 170574699
ethyl 6-(bromomethyl)-2-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 133104718
diethyl 4-aminopyridine-2,6-dicarboxylate;hydrochloride
CID 137333254
ethyl 5-(bromomethyl)-4-chloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 134662410
ethyl 4-(5-aminothiophen-2-yl)benzoate
CID 19014273
diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate
CID 44556916
ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate
CID 122609392
diethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 46708188

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate (CID 89041603) is ethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate is CCOOCc1ccc(-c2cc(CBr)nc(C(=O)OCC)c2)s1.
What is the InChIKey of ethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate?
The InChIKey is UXIIBTLWNVFXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4S/c1-3-20-16(19)14-8-11(7-12(9-17)18-14)15-6-5-13(23-15)10-22-21-4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate?
ethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate has a molecular weight of 400.29 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(bromomethyl)-4-[5-(ethylperoxymethyl)thiophen-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 89041603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).