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

C12H8ClN3O5S — CID 2078915

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H8ClN3O5S/c13-7-1-3-9(14-5-7)15-10(17)6-21-12(18)8-2-4-11(22-8)16(19)20/h1-5H,6H2,(H,14,15,17)
InChIKeyKGLZEUKAYSFECV-UHFFFAOYSA-N
MW341.73 g/mol
LogP2.50
Rot. Bonds5

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

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2078915) has the molecular formula C12H8ClN3O5S and a molecular weight of 341.73 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2078915
Molecular FormulaC12H8ClN3O5S
Molecular Weight341.73 g/mol
Exact Mass340.99
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H8ClN3O5S/c13-7-1-3-9(14-5-7)15-10(17)6-21-12(18)8-2-4-11(22-8)16(19)20/h1-5H,6H2,(H,14,15,17)
InChIKeyKGLZEUKAYSFECV-UHFFFAOYSA-N
XLogP2.50
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2078915) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is KGLZEUKAYSFECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O5S/c13-7-1-3-9(14-5-7)15-10(17)6-21-12(18)8-2-4-11(22-8)16(19)20/h1-5H,6H2,(H,14,15,17).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 341.73 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2078915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).