[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate

C18H20N4O5S — CID 2706475

IUPAC[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCCC2
InChIInChI=1S/C18H20N4O5S/c1-2-26-17(24)13-10-5-3-4-6-11(10)28-16(13)22-12(23)9-27-18(25)14-15(19)21-8-7-20-14/h7-8H,2-6,9H2,1H3,(H2,19,21)(H,22,23)
InChIKeyPPWGXJQVOBMYFX-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.97
Rot. Bonds6

About [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate

[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 2706475) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
PubChem CID2706475
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCCC2
InChIInChI=1S/C18H20N4O5S/c1-2-26-17(24)13-10-5-3-4-6-11(10)28-16(13)22-12(23)9-27-18(25)14-15(19)21-8-7-20-14/h7-8H,2-6,9H2,1H3,(H2,19,21)(H,22,23)
InChIKeyPPWGXJQVOBMYFX-UHFFFAOYSA-N
XLogP1.97
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 2706475) is [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCCC2.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The InChIKey is PPWGXJQVOBMYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-2-26-17(24)13-10-5-3-4-6-11(10)28-16(13)22-12(23)9-27-18(25)14-15(19)21-8-7-20-14/h7-8H,2-6,9H2,1H3,(H2,19,21)(H,22,23).
What are the key properties of [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 404.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 2706475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).