ethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate

C13H13N3O2S — CID 114090847

IUPACethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Sc2ccccn2)ncc1N
InChIInChI=1S/C13H13N3O2S/c1-2-18-13(17)9-7-12(16-8-10(9)14)19-11-5-3-4-6-15-11/h3-8H,2,14H2,1H3
InChIKeyCNBGTULXMFXTNV-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.39
Rot. Bonds4

About ethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate

ethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate (PubChem CID 114090847) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is ethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate
PubChem CID114090847
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Nameethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Sc2ccccn2)ncc1N
InChIInChI=1S/C13H13N3O2S/c1-2-18-13(17)9-7-12(16-8-10(9)14)19-11-5-3-4-6-15-11/h3-8H,2,14H2,1H3
InChIKeyCNBGTULXMFXTNV-UHFFFAOYSA-N
XLogP2.39
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate
CID 82795766
ethyl pyridine-2-carboxylate
CID 17307
ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate
CID 63424120
methyl 5-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-4-carboxylate
CID 114090864
ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate
CID 115935992
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
ethyl 6-pyrazin-2-ylsulfanylpyridine-3-carboxylate
CID 114075140
ethyl 5-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6467819
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
CID 114213761
ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate
CID 82795923
ethyl 3-aminopyridine-2-carboxylate
CID 565054

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate?
The IUPAC name of ethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate (CID 114090847) is ethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate?
The canonical SMILES for ethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate is CCOC(=O)c1cc(Sc2ccccn2)ncc1N.
What is the InChIKey of ethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate?
The InChIKey is CNBGTULXMFXTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-18-13(17)9-7-12(16-8-10(9)14)19-11-5-3-4-6-15-11/h3-8H,2,14H2,1H3.
What are the key properties of ethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate?
ethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate has a molecular weight of 275.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate is sourced from PubChem (CID 114090847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).