ethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate

C14H23N3O2S — CID 63381209

IUPACethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate
SMILESCCOC(=O)C(C)(CCSc1cnccn1)NC(C)C
InChIInChI=1S/C14H23N3O2S/c1-5-19-13(18)14(4,17-11(2)3)6-9-20-12-10-15-7-8-16-12/h7-8,10-11,17H,5-6,9H2,1-4H3
InChIKeySIMGNVPZOUGMGG-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.28
Rot. Bonds8

About ethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate

ethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate (PubChem CID 63381209) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is ethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate
PubChem CID63381209
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Nameethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate
SMILESCCOC(=O)C(C)(CCSc1cnccn1)NC(C)C
InChIInChI=1S/C14H23N3O2S/c1-5-19-13(18)14(4,17-11(2)3)6-9-20-12-10-15-7-8-16-12/h7-8,10-11,17H,5-6,9H2,1-4H3
InChIKeySIMGNVPZOUGMGG-UHFFFAOYSA-N
XLogP2.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate?
The IUPAC name of ethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate (CID 63381209) is ethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate?
The canonical SMILES for ethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate is CCOC(=O)C(C)(CCSc1cnccn1)NC(C)C.
What is the InChIKey of ethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate?
The InChIKey is SIMGNVPZOUGMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-5-19-13(18)14(4,17-11(2)3)6-9-20-12-10-15-7-8-16-12/h7-8,10-11,17H,5-6,9H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate?
ethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate has a molecular weight of 297.42 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate is sourced from PubChem (CID 63381209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).