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

C23H18F3N3O5S — CID 54747774

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

2-[[4-hydroxy-2-oxo-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 54747774) has the molecular formula C23H18F3N3O5S and a molecular weight of 505.47 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-2-oxo-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• PubChem CID: 54747774
• Molecular Formula: C23H18F3N3O5S
• Molecular Weight: 505.47 g/mol
• Exact Mass: 505.09
• IUPAC Name: 2-[[4-hydroxy-2-oxo-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4ccccc4C(F)(F)F)nc3)c1=O)CSC2
• InChI: InChI=1S/C23H18F3N3O5S/c24-23(25,26)15-4-2-1-3-13(15)16-6-5-12(7-27-16)9-29-17-11-35-10-14(17)20(32)19(22(29)34)21(33)28-8-18(30)31/h1-7,32H,8-11H2,(H,28,33)(H,30,31)
• InChIKey: WBHWCNYKRAHMBH-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 121.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.47
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 54747774) is 2-[[4-hydroxy-2-oxo-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4ccccc4C(F)(F)F)nc3)c1=O)CSC2.

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

The InChIKey is WBHWCNYKRAHMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O5S/c24-23(25,26)15-4-2-1-3-13(15)16-6-5-12(7-27-16)9-29-17-11-35-10-14(17)20(32)19(22(29)34)21(33)28-8-18(30)31/h1-7,32H,8-11H2,(H,28,33)(H,30,31).

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

2-[[4-hydroxy-2-oxo-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 505.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-2-oxo-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54747774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).