2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C22H18FN3O5S — CID 54746955

About 2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 54746955) has the molecular formula C22H18FN3O5S and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• PubChem CID: 54746955
• Molecular Formula: C22H18FN3O5S
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.10
• IUPAC Name: 2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4ccccc4F)nc3)c1=O)CSC2
• InChI: InChI=1S/C22H18FN3O5S/c23-15-4-2-1-3-13(15)16-6-5-12(7-24-16)9-26-17-11-32-10-14(17)20(29)19(22(26)31)21(30)25-8-18(27)28/h1-7,29H,8-11H2,(H,25,30)(H,27,28)
• InChIKey: QQJAENRZDSVLOW-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 121.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 54746955) is 2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4ccccc4F)nc3)c1=O)CSC2.

What is the InChIKey of 2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The InChIKey is QQJAENRZDSVLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O5S/c23-15-4-2-1-3-13(15)16-6-5-12(7-24-16)9-26-17-11-32-10-14(17)20(29)19(22(26)31)21(30)25-8-18(27)28/h1-7,29H,8-11H2,(H,25,30)(H,27,28).

What are the key properties of 2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 455.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54746955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).