ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate

C11H14N2O3S — CID 79325861

IUPACethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(SC2COC2)c1N
InChIInChI=1S/C11H14N2O3S/c1-2-16-11(14)8-3-4-13-10(9(8)12)17-7-5-15-6-7/h3-4,7H,2,5-6,12H2,1H3
InChIKeyPSZAOBXOIBBUGO-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.33
Rot. Bonds4

About ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate

ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate (PubChem CID 79325861) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate
PubChem CID79325861
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Nameethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(SC2COC2)c1N
InChIInChI=1S/C11H14N2O3S/c1-2-16-11(14)8-3-4-13-10(9(8)12)17-7-5-15-6-7/h3-4,7H,2,5-6,12H2,1H3
InChIKeyPSZAOBXOIBBUGO-UHFFFAOYSA-N
XLogP1.33
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate
CID 103289167
ethyl 3-amino-2-(trifluoromethyl)pyridine-4-carboxylate
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ethyl 3-amino-2-(2,2-difluoroethoxy)pyridine-4-carboxylate
CID 82006675
ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate
CID 112663485
ethyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 113333459
ethyl 3-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]pyridine-4-carboxylate
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ethyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxylate
CID 154703458
ethyl 3-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyridine-4-carboxylate
CID 115942367
ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate
CID 167658682
ethyl 3-chloro-2-cyclopropylpyridine-4-carboxylate
CID 71239170
ethyl 3-amino-2-[(2,2-dimethylcyclopentyl)amino]pyridine-4-carboxylate
CID 79873423
ethyl 3-amino-2-(4-hydroxy-4-methylazepan-1-yl)pyridine-4-carboxylate
CID 107407274

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate (CID 79325861) is ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate is CCOC(=O)c1ccnc(SC2COC2)c1N.
What is the InChIKey of ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate?
The InChIKey is PSZAOBXOIBBUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-2-16-11(14)8-3-4-13-10(9(8)12)17-7-5-15-6-7/h3-4,7H,2,5-6,12H2,1H3.
What are the key properties of ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate?
ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate has a molecular weight of 254.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate is sourced from PubChem (CID 79325861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).