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

C25H22F3N3O7S2 — CID 54747776

About 2-[[4-hydroxy-1-[[6-(2-methylsulfanylphenyl)-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-methylsulfanylphenyl)-3-pyridinyl]methyl]-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 54747776) has the molecular formula C25H22F3N3O7S2 and a molecular weight of 597.59 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-[[6-(2-methylsulfanylphenyl)-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-methylsulfanylphenyl)-3-pyridinyl]methyl]-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 54747776
• Molecular Formula: C25H22F3N3O7S2
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.09
• IUPAC Name: 2-[[4-hydroxy-1-[[6-(2-methylsulfanylphenyl)-3-pyridinyl]methyl]-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: CSc1ccccc1-c1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)CSC3)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H21N3O5S2.C2HF3O2/c1-32-18-5-3-2-4-14(18)16-7-6-13(8-24-16)10-26-17-12-33-11-15(17)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: IRLJGFHROXKOKX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 158.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-[[6-(2-methylsulfanylphenyl)-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-methylsulfanylphenyl)-3-pyridinyl]methyl]-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 54747776) is 2-[[4-hydroxy-1-[[6-(2-methylsulfanylphenyl)-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-methylsulfanylphenyl)-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-methylsulfanylphenyl)-3-pyridinyl]methyl]-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid is CSc1ccccc1-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-methylsulfanylphenyl)-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 IRLJGFHROXKOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S2.C2HF3O2/c1-32-18-5-3-2-4-14(18)16-7-6-13(8-24-16)10-26-17-12-33-11-15(17)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-methylsulfanylphenyl)-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-methylsulfanylphenyl)-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 597.59 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-1-[[6-(2-methylsulfanylphenyl)-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 54747776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).