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

C27H15Cl2F3N4O5S — CID 164515771

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

7-[5-chloro-2-[2-[7-chloro-5-cyano-2-methyl-4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515771) has the molecular formula C27H15Cl2F3N4O5S and a molecular weight of 635.41 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[7-chloro-5-cyano-2-methyl-4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[7-chloro-5-cyano-2-methyl-4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515771
• Molecular Formula: C27H15Cl2F3N4O5S
• Molecular Weight: 635.41 g/mol
• Exact Mass: 634.01
• IUPAC Name: 7-[5-chloro-2-[2-[7-chloro-5-cyano-2-methyl-4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cc(Cl)c(OC(F)(F)F)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C27H15Cl2F3N4O5S/c1-12-35-19-9-18(29)23(41-27(30,31)32)16(10-33)21(19)25(37)36(12)6-7-40-20-3-2-13(28)8-15(20)14-4-5-34-22-17(26(38)39)11-42-24(14)22/h2-5,8-9,11H,6-7H2,1H3,(H,38,39)
• InChIKey: AXGWBYMIQGZZFH-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 127.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.41
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[5-chloro-2-[2-[7-chloro-5-cyano-2-methyl-4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164515771) is 7-[5-chloro-2-[2-[7-chloro-5-cyano-2-methyl-4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

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

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

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

The InChIKey is AXGWBYMIQGZZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15Cl2F3N4O5S/c1-12-35-19-9-18(29)23(41-27(30,31)32)16(10-33)21(19)25(37)36(12)6-7-40-20-3-2-13(28)8-15(20)14-4-5-34-22-17(26(38)39)11-42-24(14)22/h2-5,8-9,11H,6-7H2,1H3,(H,38,39).

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

7-[5-chloro-2-[2-[7-chloro-5-cyano-2-methyl-4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 635.41 g/mol, XLogP of 6.84, 7 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-[7-chloro-5-cyano-2-methyl-4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).