[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate

C17H20N4O5S — CID 24687423

IUPAC[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1nccnc1N
InChIInChI=1S/C17H20N4O5S/c1-4-25-16(23)10-7-11(9(2)3)27-15(10)21-12(22)8-26-17(24)13-14(18)20-6-5-19-13/h5-7,9H,4,8H2,1-3H3,(H2,18,20)(H,21,22)
InChIKeyPTOCKTAKZFUIIW-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.22
Rot. Bonds7

About [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate

[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 24687423) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
PubChem CID24687423
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1nccnc1N
InChIInChI=1S/C17H20N4O5S/c1-4-25-16(23)10-7-11(9(2)3)27-15(10)21-12(22)8-26-17(24)13-14(18)20-6-5-19-13/h5-7,9H,4,8H2,1-3H3,(H2,18,20)(H,21,22)
InChIKeyPTOCKTAKZFUIIW-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 24687423) is [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1nccnc1N.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The InChIKey is PTOCKTAKZFUIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-4-25-16(23)10-7-11(9(2)3)27-15(10)21-12(22)8-26-17(24)13-14(18)20-6-5-19-13/h5-7,9H,4,8H2,1-3H3,(H2,18,20)(H,21,22).
What are the key properties of [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 2.22, 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-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 24687423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).