[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate

C13H10Cl2N2O3S — CID 4529534

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1cccs1
InChIInChI=1S/C13H10Cl2N2O3S/c14-9-3-4-10(15)17-12(9)13(19)20-7-11(18)16-6-8-2-1-5-21-8/h1-5H,6-7H2,(H,16,18)
InChIKeyHGAMMDBYSRBUJA-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.92
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 4529534) has the molecular formula C13H10Cl2N2O3S and a molecular weight of 345.21 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID4529534
Molecular FormulaC13H10Cl2N2O3S
Molecular Weight345.21 g/mol
Exact Mass343.98
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1cccs1
InChIInChI=1S/C13H10Cl2N2O3S/c14-9-3-4-10(15)17-12(9)13(19)20-7-11(18)16-6-8-2-1-5-21-8/h1-5H,6-7H2,(H,16,18)
InChIKeyHGAMMDBYSRBUJA-UHFFFAOYSA-N
XLogP2.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(5-Chlorothiophen-2-yl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2365093
2-Pyridinecarboxylic acid [2-(5-chloro-2-thiophenyl)-2-oxoethyl] ester
CID 3304102
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 5024664
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 9110529
[2-Oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3,6-dichloropyridine-2-carboxylate
CID 9119825
(Cycloheptylcarbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 2705793
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(2-methylpropyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4885371
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(ethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979818
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] pyridine-2-carboxylate
CID 2693083
(Cyclohexylcarbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 2705794
{[3-(Ethoxycarbonyl)-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 16287384
[(1,1-Dioxo-1lambda6-thiolan-3-yl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979806

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate (CID 4529534) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is HGAMMDBYSRBUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3S/c14-9-3-4-10(15)17-12(9)13(19)20-7-11(18)16-6-8-2-1-5-21-8/h1-5H,6-7H2,(H,16,18).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 345.21 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 4529534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).