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

C28H18ClF3N4O5S — CID 164515565

About 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-5-oxothieno[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]-4-methyl-5-oxothieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515565) 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]-4-methyl-5-oxothieno[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]-4-methyl-5-oxothieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515565
• 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]-4-methyl-5-oxothieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cc(=O)n(C)c2c(C(=O)O)csc12
• InChI: InChI=1S/C28H18ClF3N4O5S/c1-13-34-20-8-15(28(30,31)32)7-14(11-33)23(20)26(38)36(13)5-6-41-21-4-3-16(29)9-17(21)18-10-22(37)35(2)24-19(27(39)40)12-42-25(18)24/h3-4,7-10,12H,5-6H2,1-2H3,(H,39,40)
• InChIKey: OGJKGFOLEYVNTP-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 127.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.99
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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]-4-methyl-5-oxothieno[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]-4-methyl-5-oxothieno[3,2-b]pyridine-3-carboxylic acid (CID 164515565) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-5-oxothieno[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]-4-methyl-5-oxothieno[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]-4-methyl-5-oxothieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cc(=O)n(C)c2c(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]-4-methyl-5-oxothieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is OGJKGFOLEYVNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N4O5S/c1-13-34-20-8-15(28(30,31)32)7-14(11-33)23(20)26(38)36(13)5-6-41-21-4-3-16(29)9-17(21)18-10-22(37)35(2)24-19(27(39)40)12-42-25(18)24/h3-4,7-10,12H,5-6H2,1-2H3,(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]-4-methyl-5-oxothieno[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]-4-methyl-5-oxothieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 614.99 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 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]-4-methyl-5-oxothieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).