ethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate

C13H15Cl2NO3S — CID 78803981

IUPACethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(Cl)sc2Cl)CC1
InChIInChI=1S/C13H15Cl2NO3S/c1-2-19-13(18)8-3-5-16(6-4-8)12(17)9-7-10(14)20-11(9)15/h7-8H,2-6H2,1H3
InChIKeySOZZUXZQZUSLMX-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.47
Rot. Bonds3

About ethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate

ethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate (PubChem CID 78803981) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is ethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate
PubChem CID78803981
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Nameethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(Cl)sc2Cl)CC1
InChIInChI=1S/C13H15Cl2NO3S/c1-2-19-13(18)8-3-5-16(6-4-8)12(17)9-7-10(14)20-11(9)15/h7-8H,2-6H2,1H3
InChIKeySOZZUXZQZUSLMX-UHFFFAOYSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate (CID 78803981) is ethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(Cl)sc2Cl)CC1.
What is the InChIKey of ethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is SOZZUXZQZUSLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-2-19-13(18)8-3-5-16(6-4-8)12(17)9-7-10(14)20-11(9)15/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate?
ethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 336.24 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 78803981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).