7-[5-chloro-2-[2-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C33H27ClF3N5O4S — CID 164516355

About 7-[5-chloro-2-[2-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516355) has the molecular formula C33H27ClF3N5O4S and a molecular weight of 682.12 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516355
• Molecular Formula: C33H27ClF3N5O4S
• Molecular Weight: 682.12 g/mol
• Exact Mass: 681.14
• IUPAC Name: 7-[5-chloro-2-[2-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cc2cc(C(F)(F)F)c(N3CCN(C)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C33H27ClF3N5O4S/c1-18-13-19-14-25(33(35,36)37)29(41-9-7-40(2)8-10-41)23(16-38)27(19)31(43)42(18)11-12-46-26-4-3-20(34)15-22(26)21-5-6-39-28-24(32(44)45)17-47-30(21)28/h3-6,13-15,17H,7-12H2,1-2H3,(H,44,45)
• InChIKey: AJJSMTGBEMUVTB-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 111.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.12
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164516355) is 7-[5-chloro-2-[2-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc2cc(C(F)(F)F)c(N3CCN(C)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[5-chloro-2-[2-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is AJJSMTGBEMUVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF3N5O4S/c1-18-13-19-14-25(33(35,36)37)29(41-9-7-40(2)8-10-41)23(16-38)27(19)31(43)42(18)11-12-46-26-4-3-20(34)15-22(26)21-5-6-39-28-24(32(44)45)17-47-30(21)28/h3-6,13-15,17H,7-12H2,1-2H3,(H,44,45).

What are the key properties of 7-[5-chloro-2-[2-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 682.12 g/mol, XLogP of 6.66, 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-[8-cyano-3-methyl-7-(4-methylpiperazin-1-yl)-1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).