thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate

C11H7BrClNO2S — CID 62867303

IUPACthiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate
SMILESO=C(OCc1cccs1)c1cc(Br)cnc1Cl
InChIInChI=1S/C11H7BrClNO2S/c12-7-4-9(10(13)14-5-7)11(15)16-6-8-2-1-3-17-8/h1-5H,6H2
InChIKeyJMGUOZXDOXKIJR-UHFFFAOYSA-N
MW332.61 g/mol
LogP3.92
Rot. Bonds3

About thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate

thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate (PubChem CID 62867303) has the molecular formula C11H7BrClNO2S and a molecular weight of 332.61 g/mol. Its IUPAC name is thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate
PubChem CID62867303
Molecular FormulaC11H7BrClNO2S
Molecular Weight332.61 g/mol
Exact Mass330.91
IUPAC Namethiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate
SMILESO=C(OCc1cccs1)c1cc(Br)cnc1Cl
InChIInChI=1S/C11H7BrClNO2S/c12-7-4-9(10(13)14-5-7)11(15)16-6-8-2-1-3-17-8/h1-5H,6H2
InChIKeyJMGUOZXDOXKIJR-UHFFFAOYSA-N
XLogP3.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.61
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)methyl 5-bromo-2-chloropyridine-3-carboxylate
CID 62736574
thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate
CID 107018689
thiophen-2-ylmethyl 2,5-dihydroxybenzoate
CID 172638963
3,3-dimethylbutyl 5-bromo-2-chloropyridine-3-carboxylate
CID 62736938
thiophen-2-ylmethyl 2-fluoropyridine-3-carboxylate
CID 107271846
2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate
CID 106777636
thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate
CID 63840046
5-bromo-2-chloropyridine-3-carboxamide
CID 12629794
thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
CID 62047338
thiophen-2-ylmethyl 4-aminobenzoate
CID 61322513
(3-methylcyclohexyl)methyl 5-bromo-2-chloropyridine-3-carboxylate
CID 114197388
5-bromo-2-chloro-N-methoxypyridine-3-carboxamide
CID 103636119

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate?
The IUPAC name of thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate (CID 62867303) is thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate is O=C(OCc1cccs1)c1cc(Br)cnc1Cl.
What is the InChIKey of thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate?
The InChIKey is JMGUOZXDOXKIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClNO2S/c12-7-4-9(10(13)14-5-7)11(15)16-6-8-2-1-3-17-8/h1-5H,6H2.
What are the key properties of thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate?
thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate has a molecular weight of 332.61 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 62867303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).