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

C26H24F3N3O7S — CID 54747782

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

2-[[1-[[6-(2-ethylphenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 54747782) has the molecular formula C26H24F3N3O7S and a molecular weight of 579.55 g/mol. Its IUPAC name is 2-[[1-[[6-(2-ethylphenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[6-(2-ethylphenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 54747782
• Molecular Formula: C26H24F3N3O7S
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.13
• IUPAC Name: 2-[[1-[[6-(2-ethylphenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1ccccc1-c1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)CSC3)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H23N3O5S.C2HF3O2/c1-2-15-5-3-4-6-16(15)18-8-7-14(9-25-18)11-27-19-13-33-12-17(19)22(30)21(24(27)32)23(31)26-10-20(28)29;3-2(4,5)1(6)7/h3-9,30H,2,10-13H2,1H3,(H,26,31)(H,28,29);(H,6,7)
• InChIKey: RRLYKNQMBAGNKH-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 158.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[[6-(2-ethylphenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 54747782) is 2-[[1-[[6-(2-ethylphenyl)-3-pyridinyl]methyl]-4-hydroxy-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-[[1-[[6-(2-ethylphenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[1-[[6-(2-ethylphenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid is CCc1ccccc1-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-[[1-[[6-(2-ethylphenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is RRLYKNQMBAGNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S.C2HF3O2/c1-2-15-5-3-4-6-16(15)18-8-7-14(9-25-18)11-27-19-13-33-12-17(19)22(30)21(24(27)32)23(31)26-10-20(28)29;3-2(4,5)1(6)7/h3-9,30H,2,10-13H2,1H3,(H,26,31)(H,28,29);(H,6,7).

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

2-[[1-[[6-(2-ethylphenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 579.55 g/mol, XLogP of 3.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[6-(2-ethylphenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54747782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).