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

C28H19ClF3N4O5S+ — CID 164515809

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

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methyl-4-oxo-5H-thieno[3,2-b]pyridin-4-ium-3-carboxylic acid (PubChem CID 164515809) has the molecular formula C28H19ClF3N4O5S+ and a molecular weight of 616.00 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-methyl-4-oxo-5H-thieno[3,2-b]pyridin-4-ium-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-methyl-4-oxo-5H-thieno[3,2-b]pyridin-4-ium-3-carboxylic acid
• PubChem CID: 164515809
• Molecular Formula: C28H19ClF3N4O5S+
• Molecular Weight: 616.00 g/mol
• Exact Mass: 615.07
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methyl-4-oxo-5H-thieno[3,2-b]pyridin-4-ium-3-carboxylic acid
• SMILES: Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1C1=CC(C)[N+](=O)c2c(C(=O)O)csc21
• InChI: InChI=1S/C28H18ClF3N4O5S/c1-13-7-19(25-24(36(13)40)20(12-42-25)27(38)39)18-10-17(29)3-4-22(18)41-6-5-35-14(2)34-21-9-16(28(30,31)32)8-15(11-33)23(21)26(35)37/h3-4,7-10,12-13H,5-6H2,1-2H3/p+1
• InChIKey: YIKUKQGDZARMHD-UHFFFAOYSA-O
• XLogP: 6.33
• TPSA: 125.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.00
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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-methyl-4-oxo-5H-thieno[3,2-b]pyridin-4-ium-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-methyl-4-oxo-5H-thieno[3,2-b]pyridin-4-ium-3-carboxylic acid (CID 164515809) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methyl-4-oxo-5H-thieno[3,2-b]pyridin-4-ium-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-methyl-4-oxo-5H-thieno[3,2-b]pyridin-4-ium-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-methyl-4-oxo-5H-thieno[3,2-b]pyridin-4-ium-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1C1=CC(C)[N+](=O)c2c(C(=O)O)csc21.

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

The InChIKey is YIKUKQGDZARMHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H18ClF3N4O5S/c1-13-7-19(25-24(36(13)40)20(12-42-25)27(38)39)18-10-17(29)3-4-22(18)41-6-5-35-14(2)34-21-9-16(28(30,31)32)8-15(11-33)23(21)26(35)37/h3-4,7-10,12-13H,5-6H2,1-2H3/p+1.

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-methyl-4-oxo-5H-thieno[3,2-b]pyridin-4-ium-3-carboxylic acid?

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methyl-4-oxo-5H-thieno[3,2-b]pyridin-4-ium-3-carboxylic acid has a molecular weight of 616.00 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-methyl-4-oxo-5H-thieno[3,2-b]pyridin-4-ium-3-carboxylic acid is sourced from PubChem (CID 164515809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).