3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid

C26H15ClF3N3O4S2 — CID 164515444

About 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid

3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid (PubChem CID 164515444) has the molecular formula C26H15ClF3N3O4S2 and a molecular weight of 590.00 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid
• PubChem CID: 164515444
• Molecular Formula: C26H15ClF3N3O4S2
• Molecular Weight: 590.00 g/mol
• Exact Mass: 589.01
• IUPAC Name: 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid
• SMILES: Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1csc2c(C(=O)O)csc12
• InChI: InChI=1S/C26H15ClF3N3O4S2/c1-12-32-19-7-14(26(28,29)30)6-13(9-31)21(19)24(34)33(12)4-5-37-20-3-2-15(27)8-16(20)17-10-38-23-18(25(35)36)11-39-22(17)23/h2-3,6-8,10-11H,4-5H2,1H3,(H,35,36)
• InChIKey: HUSLJHAVBZKPLB-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.00
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid?

The IUPAC name of 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid (CID 164515444) is 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid.

What is the SMILES notation for 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid?

The canonical SMILES for 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid is Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1csc2c(C(=O)O)csc12.

What is the InChIKey of 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid?

The InChIKey is HUSLJHAVBZKPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF3N3O4S2/c1-12-32-19-7-14(26(28,29)30)6-13(9-31)21(19)24(34)33(12)4-5-37-20-3-2-15(27)8-16(20)17-10-38-23-18(25(35)36)11-39-22(17)23/h2-3,6-8,10-11H,4-5H2,1H3,(H,35,36).

What are the key properties of 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid?

3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid has a molecular weight of 590.00 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid is sourced from PubChem (CID 164515444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).