2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C18H14N2O8 — CID 169407531

IUPAC2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCOC(=O)c1cc2cc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)ccc2o1
InChIInChI=1S/C18H14N2O8/c1-2-27-18(26)10-6-8-5-7(3-4-9(8)28-10)11-12(16(22)23)14(19)20-15(21)13(11)17(24)25/h3-6H,2H2,1H3,(H,22,23)(H,24,25)(H3,19,20,21)
InChIKeyJHQVTMWZDPKRMB-UHFFFAOYSA-N
MW386.32 g/mol
LogP1.94
Rot. Bonds5

About 2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407531) has the molecular formula C18H14N2O8 and a molecular weight of 386.32 g/mol. Its IUPAC name is 2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407531
Molecular FormulaC18H14N2O8
Molecular Weight386.32 g/mol
Exact Mass386.08
IUPAC Name2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCOC(=O)c1cc2cc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)ccc2o1
InChIInChI=1S/C18H14N2O8/c1-2-27-18(26)10-6-8-5-7(3-4-9(8)28-10)11-12(16(22)23)14(19)20-15(21)13(11)17(24)25/h3-6H,2H2,1H3,(H,22,23)(H,24,25)(H3,19,20,21)
InChIKeyJHQVTMWZDPKRMB-UHFFFAOYSA-N
XLogP1.94
TPSA172.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407531) is 2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CCOC(=O)c1cc2cc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)ccc2o1.
What is the InChIKey of 2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is JHQVTMWZDPKRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O8/c1-2-27-18(26)10-6-8-5-7(3-4-9(8)28-10)11-12(16(22)23)14(19)20-15(21)13(11)17(24)25/h3-6H,2H2,1H3,(H,22,23)(H,24,25)(H3,19,20,21).
What are the key properties of 2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 386.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-ethoxycarbonyl-1-benzofuran-5-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).