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

C25H22F3N3O7S — CID 54747778

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

2-[[4-hydroxy-1-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 54747778) has the molecular formula C25H22F3N3O7S and a molecular weight of 565.53 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-1-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 54747778
• Molecular Formula: C25H22F3N3O7S
• Molecular Weight: 565.53 g/mol
• Exact Mass: 565.11
• IUPAC Name: 2-[[4-hydroxy-1-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccccc1-c1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)CSC3)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H21N3O5S.C2HF3O2/c1-13-4-2-3-5-15(13)17-7-6-14(8-24-17)10-26-18-12-32-11-16(18)21(29)20(23(26)31)22(30)25-9-19(27)28;3-2(4,5)1(6)7/h2-8,29H,9-12H2,1H3,(H,25,30)(H,27,28);(H,6,7)
• InChIKey: QKGLMQKKSFNWGL-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 158.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-hydroxy-1-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 54747778) is 2-[[4-hydroxy-1-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[[4-hydroxy-1-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1-c1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)CSC3)cn1.O=C(O)C(F)(F)F.

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

The InChIKey is QKGLMQKKSFNWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S.C2HF3O2/c1-13-4-2-3-5-15(13)17-7-6-14(8-24-17)10-26-18-12-32-11-16(18)21(29)20(23(26)31)22(30)25-9-19(27)28;3-2(4,5)1(6)7/h2-8,29H,9-12H2,1H3,(H,25,30)(H,27,28);(H,6,7).

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

2-[[4-hydroxy-1-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 565.53 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-1-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54747778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).