ethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate

C11H17N3O2S — CID 55247941

IUPACethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate
SMILESCCOC(=O)C(CCSc1cnccn1)NC
InChIInChI=1S/C11H17N3O2S/c1-3-16-11(15)9(12-2)4-7-17-10-8-13-5-6-14-10/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyPLWJCPCCTWAIHD-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.11
Rot. Bonds7

About ethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate

ethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate (PubChem CID 55247941) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate
PubChem CID55247941
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Nameethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate
SMILESCCOC(=O)C(CCSc1cnccn1)NC
InChIInChI=1S/C11H17N3O2S/c1-3-16-11(15)9(12-2)4-7-17-10-8-13-5-6-14-10/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyPLWJCPCCTWAIHD-UHFFFAOYSA-N
XLogP1.11
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate?
The IUPAC name of ethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate (CID 55247941) is ethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate?
The canonical SMILES for ethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate is CCOC(=O)C(CCSc1cnccn1)NC.
What is the InChIKey of ethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate?
The InChIKey is PLWJCPCCTWAIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-16-11(15)9(12-2)4-7-17-10-8-13-5-6-14-10/h5-6,8-9,12H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate?
ethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate has a molecular weight of 255.34 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-4-pyrazin-2-ylsulfanylbutanoate is sourced from PubChem (CID 55247941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).