ethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate

C13H10ClNO3S — CID 24723342

IUPACethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)c2cccnc2Cl)s1
InChIInChI=1S/C13H10ClNO3S/c1-2-18-13(17)10-6-5-9(19-10)11(16)8-4-3-7-15-12(8)14/h3-7H,2H2,1H3
InChIKeyIBKZUXHYWFOQNZ-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.20
Rot. Bonds4

About ethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate

ethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate (PubChem CID 24723342) has the molecular formula C13H10ClNO3S and a molecular weight of 295.75 g/mol. Its IUPAC name is ethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate
PubChem CID24723342
Molecular FormulaC13H10ClNO3S
Molecular Weight295.75 g/mol
Exact Mass295.01
IUPAC Nameethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)c2cccnc2Cl)s1
InChIInChI=1S/C13H10ClNO3S/c1-2-18-13(17)10-6-5-9(19-10)11(16)8-4-3-7-15-12(8)14/h3-7H,2H2,1H3
InChIKeyIBKZUXHYWFOQNZ-UHFFFAOYSA-N
XLogP3.20
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate (CID 24723342) is ethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate is CCOC(=O)c1ccc(C(=O)c2cccnc2Cl)s1.
What is the InChIKey of ethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate?
The InChIKey is IBKZUXHYWFOQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3S/c1-2-18-13(17)10-6-5-9(19-10)11(16)8-4-3-7-15-12(8)14/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate?
ethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate has a molecular weight of 295.75 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chloropyridine-3-carbonyl)thiophene-2-carboxylate is sourced from PubChem (CID 24723342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).