ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate

C13H20N2O2S — CID 113494066

IUPACethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NCCC(C)SC
InChIInChI=1S/C13H20N2O2S/c1-4-17-13(16)11-6-5-8-14-12(11)15-9-7-10(2)18-3/h5-6,8,10H,4,7,9H2,1-3H3,(H,14,15)
InChIKeyVWHRFAWKBBYOKJ-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.81
Rot. Bonds7

About ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate

ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate (PubChem CID 113494066) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate
PubChem CID113494066
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Nameethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NCCC(C)SC
InChIInChI=1S/C13H20N2O2S/c1-4-17-13(16)11-6-5-8-14-12(11)15-9-7-10(2)18-3/h5-6,8,10H,4,7,9H2,1-3H3,(H,14,15)
InChIKeyVWHRFAWKBBYOKJ-UHFFFAOYSA-N
XLogP2.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-hydroxypentylamino)pyridine-3-carboxylate
CID 107269211
4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid
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ethyl 2-(2,2-difluoroethylamino)pyridine-3-carboxylate
CID 115407605
ethyl 2-[(2-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylate
CID 104695418
ethyl 2-[(2-methoxy-2-methylpropyl)amino]pyridine-3-carboxylate
CID 104695551
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405
ethyl 2-[2-(methylsulfamoyl)ethylamino]pyridine-3-carboxylate
CID 106337804
ethyl 2-(tert-butylamino)pyridine-3-carboxylate
CID 90095757
2-(3-aminobutylamino)pyridine-3-carboxamide
CID 63251486
ethyl 2-(3-cyclopropylpropylamino)pyridine-3-carboxylate
CID 104695510
ethyl 2-hydrazinylpyridine-3-carboxylate;hydrochloride
CID 146675652

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate (CID 113494066) is ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate is CCOC(=O)c1cccnc1NCCC(C)SC.
What is the InChIKey of ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate?
The InChIKey is VWHRFAWKBBYOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-17-13(16)11-6-5-8-14-12(11)15-9-7-10(2)18-3/h5-6,8,10H,4,7,9H2,1-3H3,(H,14,15).
What are the key properties of ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate?
ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate has a molecular weight of 268.38 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate is sourced from PubChem (CID 113494066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).