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

C13H19N3O2S — CID 55247940

IUPACethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate
SMILESCCOC(=O)C(CCSc1cnccn1)NC1CC1
InChIInChI=1S/C13H19N3O2S/c1-2-18-13(17)11(16-10-3-4-10)5-8-19-12-9-14-6-7-15-12/h6-7,9-11,16H,2-5,8H2,1H3
InChIKeyRDCIVSGYGRXFCN-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.64
Rot. Bonds8

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

ethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate (PubChem CID 55247940) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate
PubChem CID55247940
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nameethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate
SMILESCCOC(=O)C(CCSc1cnccn1)NC1CC1
InChIInChI=1S/C13H19N3O2S/c1-2-18-13(17)11(16-10-3-4-10)5-8-19-12-9-14-6-7-15-12/h6-7,9-11,16H,2-5,8H2,1H3
InChIKeyRDCIVSGYGRXFCN-UHFFFAOYSA-N
XLogP1.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate (CID 55247940) is ethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate is CCOC(=O)C(CCSc1cnccn1)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate?
The InChIKey is RDCIVSGYGRXFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-2-18-13(17)11(16-10-3-4-10)5-8-19-12-9-14-6-7-15-12/h6-7,9-11,16H,2-5,8H2,1H3.
What are the key properties of ethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate?
ethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate has a molecular weight of 281.38 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-4-pyrazin-2-ylsulfanylbutanoate is sourced from PubChem (CID 55247940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).