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

C33H24ClF3N6O4S — CID 164516215

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

7-[5-chloro-2-[2-[5-cyano-6-(1,4-dimethylpyrazol-3-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516215) has the molecular formula C33H24ClF3N6O4S and a molecular weight of 693.11 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-(1,4-dimethylpyrazol-3-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-6-(1,4-dimethylpyrazol-3-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516215
• Molecular Formula: C33H24ClF3N6O4S
• Molecular Weight: 693.11 g/mol
• Exact Mass: 692.12
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-(1,4-dimethylpyrazol-3-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(-c4nn(C)cc4C)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C33H24ClF3N6O4S/c1-15-13-42(4)41-28(15)26-21(12-38)27-24(11-23(26)33(35,36)37)40-17(3)43(31(27)44)7-8-47-25-6-5-18(34)10-19(25)20-9-16(2)39-29-22(32(45)46)14-48-30(20)29/h5-6,9-11,13-14H,7-8H2,1-4H3,(H,45,46)
• InChIKey: DSAQZKMGPJYYCL-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.11
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-(1,4-dimethylpyrazol-3-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164516215) is 7-[5-chloro-2-[2-[5-cyano-6-(1,4-dimethylpyrazol-3-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

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

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-6-(1,4-dimethylpyrazol-3-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(-c4nn(C)cc4C)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.

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

The InChIKey is DSAQZKMGPJYYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClF3N6O4S/c1-15-13-42(4)41-28(15)26-21(12-38)27-24(11-23(26)33(35,36)37)40-17(3)43(31(27)44)7-8-47-25-6-5-18(34)10-19(25)20-9-16(2)39-29-22(32(45)46)14-48-30(20)29/h5-6,9-11,13-14H,7-8H2,1-4H3,(H,45,46).

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

7-[5-chloro-2-[2-[5-cyano-6-(1,4-dimethylpyrazol-3-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 693.11 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[5-cyano-6-(1,4-dimethylpyrazol-3-yl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).