2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C21H16F2N4O5S — CID 54747791

IUPAC2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3cnc(-c4cc(F)ccc4F)cn3)c1=O)CSC2
InChIInChI=1S/C21H16F2N4O5S/c22-10-1-2-14(23)12(3-10)15-5-24-11(4-25-15)7-27-16-9-33-8-13(16)19(30)18(21(27)32)20(31)26-6-17(28)29/h1-5,30H,6-9H2,(H,26,31)(H,28,29)
InChIKeyZINXCTJOUWHDPY-UHFFFAOYSA-N
MW474.45 g/mol
LogP1.90
Rot. Bonds6

About 2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 54747791) has the molecular formula C21H16F2N4O5S and a molecular weight of 474.45 g/mol. Its IUPAC name is 2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID54747791
Molecular FormulaC21H16F2N4O5S
Molecular Weight474.45 g/mol
Exact Mass474.08
IUPAC Name2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3cnc(-c4cc(F)ccc4F)cn3)c1=O)CSC2
InChIInChI=1S/C21H16F2N4O5S/c22-10-1-2-14(23)12(3-10)15-5-24-11(4-25-15)7-27-16-9-33-8-13(16)19(30)18(21(27)32)20(31)26-6-17(28)29/h1-5,30H,6-9H2,(H,26,31)(H,28,29)
InChIKeyZINXCTJOUWHDPY-UHFFFAOYSA-N
XLogP1.90
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 54747791) is 2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]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-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]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(Cc3cnc(-c4cc(F)ccc4F)cn3)c1=O)CSC2.
What is the InChIKey of 2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is ZINXCTJOUWHDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O5S/c22-10-1-2-14(23)12(3-10)15-5-24-11(4-25-15)7-27-16-9-33-8-13(16)19(30)18(21(27)32)20(31)26-6-17(28)29/h1-5,30H,6-9H2,(H,26,31)(H,28,29).
What are the key properties of 2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 474.45 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[5-(2,5-difluorophenyl)pyrazin-2-yl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54747791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).