2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C15H9FN2O5S — CID 169407461

IUPAC2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cc(F)cc3ccsc23)c1C(=O)O
InChIInChI=1S/C15H9FN2O5S/c16-6-3-5-1-2-24-11(5)7(4-6)8-9(14(20)21)12(17)18-13(19)10(8)15(22)23/h1-4H,(H,20,21)(H,22,23)(H3,17,18,19)
InChIKeyCMKPIJXOZBBALD-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.37
Rot. Bonds3

About 2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407461) has the molecular formula C15H9FN2O5S and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407461
Molecular FormulaC15H9FN2O5S
Molecular Weight348.31 g/mol
Exact Mass348.02
IUPAC Name2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cc(F)cc3ccsc23)c1C(=O)O
InChIInChI=1S/C15H9FN2O5S/c16-6-3-5-1-2-24-11(5)7(4-6)8-9(14(20)21)12(17)18-13(19)10(8)15(22)23/h1-4H,(H,20,21)(H,22,23)(H3,17,18,19)
InChIKeyCMKPIJXOZBBALD-UHFFFAOYSA-N
XLogP2.37
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407461) is 2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2cc(F)cc3ccsc23)c1C(=O)O.
What is the InChIKey of 2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is CMKPIJXOZBBALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O5S/c16-6-3-5-1-2-24-11(5)7(4-6)8-9(14(20)21)12(17)18-13(19)10(8)15(22)23/h1-4H,(H,20,21)(H,22,23)(H3,17,18,19).
What are the key properties of 2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 348.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-fluoro-1-benzothiophen-7-yl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).