ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate

C13H13N3O2S — CID 63424120

IUPACethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate
SMILESCCOC(=O)c1cc(Sc2cnccn2)ccc1N
InChIInChI=1S/C13H13N3O2S/c1-2-18-13(17)10-7-9(3-4-11(10)14)19-12-8-15-5-6-16-12/h3-8H,2,14H2,1H3
InChIKeyJLZDBXCZCVPHAD-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.39
Rot. Bonds4

About ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate

ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate (PubChem CID 63424120) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate
PubChem CID63424120
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Nameethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate
SMILESCCOC(=O)c1cc(Sc2cnccn2)ccc1N
InChIInChI=1S/C13H13N3O2S/c1-2-18-13(17)10-7-9(3-4-11(10)14)19-12-8-15-5-6-16-12/h3-8H,2,14H2,1H3
InChIKeyJLZDBXCZCVPHAD-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate?
The IUPAC name of ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate (CID 63424120) is ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate.
What is the SMILES notation for ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate?
The canonical SMILES for ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate is CCOC(=O)c1cc(Sc2cnccn2)ccc1N.
What is the InChIKey of ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate?
The InChIKey is JLZDBXCZCVPHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-18-13(17)10-7-9(3-4-11(10)14)19-12-8-15-5-6-16-12/h3-8H,2,14H2,1H3.
What are the key properties of ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate?
ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate 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 2-amino-5-pyrazin-2-ylsulfanylbenzoate is sourced from PubChem (CID 63424120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).