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

C28H18ClF3N4O5S — CID 164515707

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

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-(hydroxymethyl)thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515707) has the molecular formula C28H18ClF3N4O5S and a molecular weight of 614.99 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-(hydroxymethyl)thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-(hydroxymethyl)thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515707
• Molecular Formula: C28H18ClF3N4O5S
• Molecular Weight: 614.99 g/mol
• Exact Mass: 614.06
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-(hydroxymethyl)thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cc(CO)nc2c(C(=O)O)csc12
• InChI: InChI=1S/C28H18ClF3N4O5S/c1-13-34-21-7-15(28(30,31)32)6-14(10-33)23(21)26(38)36(13)4-5-41-22-3-2-16(29)8-18(22)19-9-17(11-37)35-24-20(27(39)40)12-42-25(19)24/h2-3,6-9,12,37H,4-5,11H2,1H3,(H,39,40)
• InChIKey: SYPHABCVXRYBMO-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 138.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.99
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-(hydroxymethyl)thieno[3,2-b]pyridine-3-carboxylic acid (CID 164515707) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-(hydroxymethyl)thieno[3,2-b]pyridine-3-carboxylic acid.

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

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-(hydroxymethyl)thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cc(CO)nc2c(C(=O)O)csc12.

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

The InChIKey is SYPHABCVXRYBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N4O5S/c1-13-34-21-7-15(28(30,31)32)6-14(10-33)23(21)26(38)36(13)4-5-41-22-3-2-16(29)8-18(22)19-9-17(11-37)35-24-20(27(39)40)12-42-25(19)24/h2-3,6-9,12,37H,4-5,11H2,1H3,(H,39,40).

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

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-(hydroxymethyl)thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 614.99 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-(hydroxymethyl)thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).