3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid

C15H13N3O6 — CID 3776221

IUPAC3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nccnc1C(=O)O
InChIInChI=1S/C15H13N3O6/c1-22-8-4-3-7-9(11(8)23-2)15(21)24-13(7)18-12-10(14(19)20)16-5-6-17-12/h3-6,13H,1-2H3,(H,17,18)(H,19,20)
InChIKeyHNYCDLSUPHIPBA-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.47
Rot. Bonds5

About 3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid

3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid (PubChem CID 3776221) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid
PubChem CID3776221
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nccnc1C(=O)O
InChIInChI=1S/C15H13N3O6/c1-22-8-4-3-7-9(11(8)23-2)15(21)24-13(7)18-12-10(14(19)20)16-5-6-17-12/h3-6,13H,1-2H3,(H,17,18)(H,19,20)
InChIKeyHNYCDLSUPHIPBA-UHFFFAOYSA-N
XLogP1.47
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid (CID 3776221) is 3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid is COc1ccc2c(c1OC)C(=O)OC2Nc1nccnc1C(=O)O.
What is the InChIKey of 3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid?
The InChIKey is HNYCDLSUPHIPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-22-8-4-3-7-9(11(8)23-2)15(21)24-13(7)18-12-10(14(19)20)16-5-6-17-12/h3-6,13H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid?
3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid has a molecular weight of 331.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 3776221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).