7-[5-chloro-2-[2-[5-cyano-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C33H26ClF4N5O4S — CID 164515555

About 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515555) has the molecular formula C33H26ClF4N5O4S and a molecular weight of 700.11 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515555
• Molecular Formula: C33H26ClF4N5O4S
• Molecular Weight: 700.11 g/mol
• Exact Mass: 699.13
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cc(C(F)(F)F)c(CC3CN(CCF)C3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C33H26ClF4N5O4S/c1-17-41-26-12-25(33(36,37)38)21(10-18-14-42(15-18)7-5-35)23(13-39)28(26)31(44)43(17)8-9-47-27-3-2-19(34)11-22(27)20-4-6-40-29-24(32(45)46)16-48-30(20)29/h2-4,6,11-12,16,18H,5,7-10,14-15H2,1H3,(H,45,46)
• InChIKey: AYKXQLSUUZTSKW-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 121.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.11
LogP ≤ 5	6.75
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-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164515555) is 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)c(CC3CN(CCF)C3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is AYKXQLSUUZTSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF4N5O4S/c1-17-41-26-12-25(33(36,37)38)21(10-18-14-42(15-18)7-5-35)23(13-39)28(26)31(44)43(17)8-9-47-27-3-2-19(34)11-22(27)20-4-6-40-29-24(32(45)46)16-48-30(20)29/h2-4,6,11-12,16,18H,5,7-10,14-15H2,1H3,(H,45,46).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[5-cyano-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 700.11 g/mol, XLogP of 6.75, 10 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-6-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).