thiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate

C11H7ClFNO2S — CID 107143798

IUPACthiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate
SMILESO=C(OCc1cccs1)c1cc(F)cnc1Cl
InChIInChI=1S/C11H7ClFNO2S/c12-10-9(4-7(13)5-14-10)11(15)16-6-8-2-1-3-17-8/h1-5H,6H2
InChIKeyFNXBVQZVGKMLEU-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.29
Rot. Bonds3

About thiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate

thiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate (PubChem CID 107143798) has the molecular formula C11H7ClFNO2S and a molecular weight of 271.70 g/mol. Its IUPAC name is thiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate
PubChem CID107143798
Molecular FormulaC11H7ClFNO2S
Molecular Weight271.70 g/mol
Exact Mass270.99
IUPAC Namethiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate
SMILESO=C(OCc1cccs1)c1cc(F)cnc1Cl
InChIInChI=1S/C11H7ClFNO2S/c12-10-9(4-7(13)5-14-10)11(15)16-6-8-2-1-3-17-8/h1-5H,6H2
InChIKeyFNXBVQZVGKMLEU-UHFFFAOYSA-N
XLogP3.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate?
The IUPAC name of thiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate (CID 107143798) is thiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate is O=C(OCc1cccs1)c1cc(F)cnc1Cl.
What is the InChIKey of thiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate?
The InChIKey is FNXBVQZVGKMLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFNO2S/c12-10-9(4-7(13)5-14-10)11(15)16-6-8-2-1-3-17-8/h1-5H,6H2.
What are the key properties of thiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate?
thiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate has a molecular weight of 271.70 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 2-chloro-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 107143798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).