ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate

C13H13ClN2O2S — CID 168991232

IUPACethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Cl)nc1NCc1cccs1
InChIInChI=1S/C13H13ClN2O2S/c1-2-18-13(17)10-5-6-11(14)16-12(10)15-8-9-4-3-7-19-9/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeyIXBPXAFILDVRGX-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.59
Rot. Bonds5

About ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate

ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate (PubChem CID 168991232) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate
PubChem CID168991232
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Nameethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Cl)nc1NCc1cccs1
InChIInChI=1S/C13H13ClN2O2S/c1-2-18-13(17)10-5-6-11(14)16-12(10)15-8-9-4-3-7-19-9/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeyIXBPXAFILDVRGX-UHFFFAOYSA-N
XLogP3.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.59
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

ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate
CID 107193783
ethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate
CID 168991306
ethyl 6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 22025937
ethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate
CID 171638359
ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate
CID 82564599
methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate
CID 90839890
5-chloro-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80771359
ethyl 2-[bis(thiophen-2-ylmethyl)amino]-1,3-oxazole-4-carboxylate
CID 167466268
2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate
CID 50765377
ethyl N-(thiophen-2-ylmethylcarbamothioyl)carbamate
CID 2824600
3,5-dichloro-2-N-propyl-6-N-(thiophen-2-ylmethyl)pyridine-2,6-diamine
CID 102755816
ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate
CID 75360661

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate (CID 168991232) is ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate is CCOC(=O)c1ccc(Cl)nc1NCc1cccs1.
What is the InChIKey of ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate?
The InChIKey is IXBPXAFILDVRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-2-18-13(17)10-5-6-11(14)16-12(10)15-8-9-4-3-7-19-9/h3-7H,2,8H2,1H3,(H,15,16).
What are the key properties of ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate?
ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate has a molecular weight of 296.78 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 168991232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).