7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid

C25H15F3N6O4S — CID 164515677

About 7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515677) has the molecular formula C25H15F3N6O4S and a molecular weight of 552.49 g/mol. Its IUPAC name is 7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515677
• Molecular Formula: C25H15F3N6O4S
• Molecular Weight: 552.49 g/mol
• Exact Mass: 552.08
• IUPAC Name: 7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccnnc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C25H15F3N6O4S/c1-12-32-17-9-14(25(26,27)28)8-13(10-29)19(17)23(35)34(12)6-7-38-18-3-5-31-33-20(18)15-2-4-30-21-16(24(36)37)11-39-22(15)21/h2-5,8-9,11H,6-7H2,1H3,(H,36,37)
• InChIKey: SIYPKSLFIVCWEZ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 143.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164515677) is 7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccnnc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is SIYPKSLFIVCWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N6O4S/c1-12-32-17-9-14(25(26,27)28)8-13(10-29)19(17)23(35)34(12)6-7-38-18-3-5-31-33-20(18)15-2-4-30-21-16(24(36)37)11-39-22(15)21/h2-5,8-9,11H,6-7H2,1H3,(H,36,37).

What are the key properties of 7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 552.49 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]pyridazin-3-yl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).