thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate

C11H8ClNO2S — CID 63840046

IUPACthiophen-2-ylmethyl 6-chloropyridine-2-carboxylate
SMILESO=C(OCc1cccs1)c1cccc(Cl)n1
InChIInChI=1S/C11H8ClNO2S/c12-10-5-1-4-9(13-10)11(14)15-7-8-3-2-6-16-8/h1-6H,7H2
InChIKeyDQLFBMLZLHXJAB-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.15
Rot. Bonds3

About thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate

thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate (PubChem CID 63840046) has the molecular formula C11H8ClNO2S and a molecular weight of 253.71 g/mol. Its IUPAC name is thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 6-chloropyridine-2-carboxylate
PubChem CID63840046
Molecular FormulaC11H8ClNO2S
Molecular Weight253.71 g/mol
Exact Mass253.00
IUPAC Namethiophen-2-ylmethyl 6-chloropyridine-2-carboxylate
SMILESO=C(OCc1cccs1)c1cccc(Cl)n1
InChIInChI=1S/C11H8ClNO2S/c12-10-5-1-4-9(13-10)11(14)15-7-8-3-2-6-16-8/h1-6H,7H2
InChIKeyDQLFBMLZLHXJAB-UHFFFAOYSA-N
XLogP3.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.15
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

(4-bromophenyl)methyl 6-chloropyridine-2-carboxylate
CID 78990394
6-chloro-N-(2-thiophen-2-ylethyl)pyridine-2-carboxamide
CID 62233796
2-thiophen-2-ylethyl 6-chloropyrazine-2-carboxylate
CID 106547524
thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
CID 62047338
thiophen-2-ylmethyl 4-aminobenzoate
CID 61322513
thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate
CID 62867303
thiophen-2-ylmethyl 2-amino-6-fluorobenzoate
CID 61233744
thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61315274
1-chloroethyl thiophen-2-ylmethyl carbonate
CID 19937872
4-methylpentyl 6-chloropyridine-2-carboxylate
CID 63841499
thiophen-2-ylmethyl 2-fluoropyridine-3-carboxylate
CID 107271846
thiophen-2-ylmethyl 2,5-dihydroxybenzoate
CID 172638963

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate?
The IUPAC name of thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate (CID 63840046) is thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate is O=C(OCc1cccs1)c1cccc(Cl)n1.
What is the InChIKey of thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate?
The InChIKey is DQLFBMLZLHXJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S/c12-10-5-1-4-9(13-10)11(14)15-7-8-3-2-6-16-8/h1-6H,7H2.
What are the key properties of thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate?
thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate has a molecular weight of 253.71 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate is sourced from PubChem (CID 63840046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).