[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate

C12H9ClN2O3S — CID 2587025

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H9ClN2O3S/c13-8-3-4-10(14-6-8)15-11(16)7-18-12(17)9-2-1-5-19-9/h1-6H,7H2,(H,14,15,16)
InChIKeyQTKNTMXTDJIICR-UHFFFAOYSA-N
MW296.74 g/mol
LogP2.59
Rot. Bonds4

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 2587025) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID2587025
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H9ClN2O3S/c13-8-3-4-10(14-6-8)15-11(16)7-18-12(17)9-2-1-5-19-9/h1-6H,7H2,(H,14,15,16)
InChIKeyQTKNTMXTDJIICR-UHFFFAOYSA-N
XLogP2.59
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate (CID 2587025) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is QTKNTMXTDJIICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c13-8-3-4-10(14-6-8)15-11(16)7-18-12(17)9-2-1-5-19-9/h1-6H,7H2,(H,14,15,16).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 296.74 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 2587025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).