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

C27H17ClF3N5O4S — CID 164515992

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

7-[5-chloro-2-[2-[6-cyano-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515992) has the molecular formula C27H17ClF3N5O4S and a molecular weight of 599.98 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[6-cyano-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[6-cyano-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515992
• Molecular Formula: C27H17ClF3N5O4S
• Molecular Weight: 599.98 g/mol
• Exact Mass: 599.06
• IUPAC Name: 7-[5-chloro-2-[2-[6-cyano-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-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(C#N)nc3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C27H17ClF3N5O4S/c1-12-7-16(24-22(33-12)17(11-41-24)26(38)39)15-8-14(28)3-4-21(15)40-6-5-36-13(2)34-19-9-18(27(29,30)31)20(10-32)35-23(19)25(36)37/h3-4,7-9,11H,5-6H2,1-2H3,(H,38,39)
• InChIKey: JEDHVXBTNYYGSB-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 130.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.98
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[5-chloro-2-[2-[6-cyano-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164515992) is 7-[5-chloro-2-[2-[6-cyano-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

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

The canonical SMILES for 7-[5-chloro-2-[2-[6-cyano-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-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(C#N)nc3c2=O)c2scc(C(=O)O)c2n1.

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

The InChIKey is JEDHVXBTNYYGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF3N5O4S/c1-12-7-16(24-22(33-12)17(11-41-24)26(38)39)15-8-14(28)3-4-21(15)40-6-5-36-13(2)34-19-9-18(27(29,30)31)20(10-32)35-23(19)25(36)37/h3-4,7-9,11H,5-6H2,1-2H3,(H,38,39).

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

7-[5-chloro-2-[2-[6-cyano-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 599.98 g/mol, XLogP of 6.01, 6 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-[6-cyano-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).