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

C23H19F3N3O6S+ — CID 58103538

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

2-[[4-hydroxy-2-oxo-1-[[6-[3-(trifluoromethoxy)phenyl]pyridin-1-ium-3-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 58103538) has the molecular formula C23H19F3N3O6S+ and a molecular weight of 522.48 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[6-[3-(trifluoromethoxy)phenyl]pyridin-1-ium-3-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-2-oxo-1-[[6-[3-(trifluoromethoxy)phenyl]pyridin-1-ium-3-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• PubChem CID: 58103538
• Molecular Formula: C23H19F3N3O6S+
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.09
• IUPAC Name: 2-[[4-hydroxy-2-oxo-1-[[6-[3-(trifluoromethoxy)phenyl]pyridin-1-ium-3-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4cccc(OC(F)(F)F)c4)[nH+]c3)c1=O)CSC2
• InChI: InChI=1S/C23H18F3N3O6S/c24-23(25,26)35-14-3-1-2-13(6-14)16-5-4-12(7-27-16)9-29-17-11-36-10-15(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)/p+1
• InChIKey: HHOSXYFIYZLCIH-UHFFFAOYSA-O
• XLogP: 2.54
• TPSA: 132.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	2.54
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-[3-(trifluoromethoxy)phenyl]pyridin-1-ium-3-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[6-[3-(trifluoromethoxy)phenyl]pyridin-1-ium-3-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 58103538) is 2-[[4-hydroxy-2-oxo-1-[[6-[3-(trifluoromethoxy)phenyl]pyridin-1-ium-3-yl]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-[3-(trifluoromethoxy)phenyl]pyridin-1-ium-3-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[[6-[3-(trifluoromethoxy)phenyl]pyridin-1-ium-3-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4cccc(OC(F)(F)F)c4)[nH+]c3)c1=O)CSC2.

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

The InChIKey is HHOSXYFIYZLCIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18F3N3O6S/c24-23(25,26)35-14-3-1-2-13(6-14)16-5-4-12(7-27-16)9-29-17-11-36-10-15(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)/p+1.

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

2-[[4-hydroxy-2-oxo-1-[[6-[3-(trifluoromethoxy)phenyl]pyridin-1-ium-3-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 522.48 g/mol, XLogP of 2.54, 7 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-[3-(trifluoromethoxy)phenyl]pyridin-1-ium-3-yl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 58103538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).