[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate

C17H20N4O5S — CID 2686457

IUPAC[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc(CC)c1C
InChIInChI=1S/C17H20N4O5S/c1-4-10-9(3)12(16(23)25-5-2)15(27-10)21-11(22)8-26-17(24)13-14(18)20-7-6-19-13/h6-7H,4-5,8H2,1-3H3,(H2,18,20)(H,21,22)
InChIKeyGUOBFXIYDRZBID-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.96
Rot. Bonds7

About [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate

[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 2686457) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
PubChem CID2686457
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc(CC)c1C
InChIInChI=1S/C17H20N4O5S/c1-4-10-9(3)12(16(23)25-5-2)15(27-10)21-11(22)8-26-17(24)13-14(18)20-7-6-19-13/h6-7H,4-5,8H2,1-3H3,(H2,18,20)(H,21,22)
InChIKeyGUOBFXIYDRZBID-UHFFFAOYSA-N
XLogP1.96
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 2686457) is [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc(CC)c1C.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The InChIKey is GUOBFXIYDRZBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-4-10-9(3)12(16(23)25-5-2)15(27-10)21-11(22)8-26-17(24)13-14(18)20-7-6-19-13/h6-7H,4-5,8H2,1-3H3,(H2,18,20)(H,21,22).
What are the key properties of [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 2686457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).