4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid

C15H21N3O4S — CID 122060207

IUPAC4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCCOC(=O)CSc1cncc(NC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C15H21N3O4S/c1-2-22-14(19)9-23-13-8-16-7-12(18-13)17-11-5-3-10(4-6-11)15(20)21/h7-8,10-11H,2-6,9H2,1H3,(H,17,18)(H,20,21)
InChIKeyVTBBVMNJUPLNSK-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.19
Rot. Bonds7

About 4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122060207) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID122060207
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCCOC(=O)CSc1cncc(NC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C15H21N3O4S/c1-2-22-14(19)9-23-13-8-16-7-12(18-13)17-11-5-3-10(4-6-11)15(20)21/h7-8,10-11H,2-6,9H2,1H3,(H,17,18)(H,20,21)
InChIKeyVTBBVMNJUPLNSK-UHFFFAOYSA-N
XLogP2.19
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 122060207) is 4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid is CCOC(=O)CSc1cncc(NC2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is VTBBVMNJUPLNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-2-22-14(19)9-23-13-8-16-7-12(18-13)17-11-5-3-10(4-6-11)15(20)21/h7-8,10-11H,2-6,9H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122060207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).