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

C31H27ClF3N5O4S — CID 164516349

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

7-[5-chloro-2-[2-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516349) has the molecular formula C31H27ClF3N5O4S and a molecular weight of 658.10 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[2-methyl-6-(4-methylpiperazin-1-yl)-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-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516349
• Molecular Formula: C31H27ClF3N5O4S
• Molecular Weight: 658.10 g/mol
• Exact Mass: 657.14
• IUPAC Name: 7-[5-chloro-2-[2-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cc(C(F)(F)F)c(N3CCN(C)CC3)cc2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C31H27ClF3N5O4S/c1-17-37-24-15-23(31(33,34)35)25(39-9-7-38(2)8-10-39)14-21(24)29(41)40(17)11-12-44-26-4-3-18(32)13-20(26)19-5-6-36-27-22(30(42)43)16-45-28(19)27/h3-6,13-16H,7-12H2,1-2H3,(H,42,43)
• InChIKey: PDJSAQWYYPMAML-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.10
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[2-methyl-6-(4-methylpiperazin-1-yl)-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-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164516349) is 7-[5-chloro-2-[2-[2-methyl-6-(4-methylpiperazin-1-yl)-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-[2-methyl-6-(4-methylpiperazin-1-yl)-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-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)c(N3CCN(C)CC3)cc2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

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

The InChIKey is PDJSAQWYYPMAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N5O4S/c1-17-37-24-15-23(31(33,34)35)25(39-9-7-38(2)8-10-39)14-21(24)29(41)40(17)11-12-44-26-4-3-18(32)13-20(26)19-5-6-36-27-22(30(42)43)16-45-28(19)27/h3-6,13-16H,7-12H2,1-2H3,(H,42,43).

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

7-[5-chloro-2-[2-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 658.10 g/mol, XLogP of 6.18, 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-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).