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

C12H9ClFNO2S — CID 113344670

IUPAC2-thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate
SMILESO=C(OCCc1cccs1)c1cc(F)cnc1Cl
InChIInChI=1S/C12H9ClFNO2S/c13-11-10(6-8(14)7-15-11)12(16)17-4-3-9-2-1-5-18-9/h1-2,5-7H,3-4H2
InChIKeyDGQQDXIVQRMZAB-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.34
Rot. Bonds4

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

2-thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate (PubChem CID 113344670) has the molecular formula C12H9ClFNO2S and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate
PubChem CID113344670
Molecular FormulaC12H9ClFNO2S
Molecular Weight285.73 g/mol
Exact Mass285.00
IUPAC Name2-thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate
SMILESO=C(OCCc1cccs1)c1cc(F)cnc1Cl
InChIInChI=1S/C12H9ClFNO2S/c13-11-10(6-8(14)7-15-11)12(16)17-4-3-9-2-1-5-18-9/h1-2,5-7H,3-4H2
InChIKeyDGQQDXIVQRMZAB-UHFFFAOYSA-N
XLogP3.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.34
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

{[(Thiophen-2-yl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2417558
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2527198
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017486
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 2365381
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2431489
2-(5-Chlorothiophen-2-yl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2443498
(2-Chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2458296
Ethyl 7-chlorothieno[3,2-b]pyridine-6-carboxylate
CID 15565869
2-Oxo-2-(thiophen-2-yl)ethyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2336405
{[(Thiophen-2-yl)methyl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 2365509
6-Chloronicotinic acid [6,8-diketo-7-methyl-3-(3-thienyl)isochromen-7-yl] ester
CID 16759506
Methyl 5-(4-methylthiophen-3-yl)pyridine-3-carboxylate
CID 59590423

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate?
The IUPAC name of 2-thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate (CID 113344670) is 2-thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for 2-thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate?
The canonical SMILES for 2-thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate is O=C(OCCc1cccs1)c1cc(F)cnc1Cl.
What is the InChIKey of 2-thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate?
The InChIKey is DGQQDXIVQRMZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2S/c13-11-10(6-8(14)7-15-11)12(16)17-4-3-9-2-1-5-18-9/h1-2,5-7H,3-4H2.
What are the key properties of 2-thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate?
2-thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate has a molecular weight of 285.73 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 2-chloro-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 113344670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).