7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

C26H18ClF3N4O5S — CID 164516195

About 7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516195) has the molecular formula C26H18ClF3N4O5S and a molecular weight of 590.97 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516195
• Molecular Formula: C26H18ClF3N4O5S
• Molecular Weight: 590.97 g/mol
• Exact Mass: 590.06
• IUPAC Name: 7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c[n+]([O-])c3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C26H18ClF3N4O5S/c1-12-7-17(23-21(31-12)18(11-40-23)25(36)37)16-9-15(27)3-4-20(16)39-6-5-33-13(2)32-19-8-14(26(28,29)30)10-34(38)22(19)24(33)35/h3-4,7-11H,5-6H2,1-2H3,(H,36,37)
• InChIKey: ARLQQICOQKQWOD-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 121.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.97
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164516195) is 7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c[n+]([O-])c3c2=O)c2scc(C(=O)O)c2n1.

What is the InChIKey of 7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is ARLQQICOQKQWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O5S/c1-12-7-17(23-21(31-12)18(11-40-23)25(36)37)16-9-15(27)3-4-20(16)39-6-5-33-13(2)32-19-8-14(26(28,29)30)10-34(38)22(19)24(33)35/h3-4,7-11H,5-6H2,1-2H3,(H,36,37).

What are the key properties of 7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 590.97 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[2-methyl-5-oxido-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-5-ium-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).