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

C34H23ClF3N5O4S — CID 164515983

About 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(5-methyl-3-pyridinyl)-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-2-methyl-6-(5-methyl-3-pyridinyl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515983) has the molecular formula C34H23ClF3N5O4S and a molecular weight of 690.10 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(5-methyl-3-pyridinyl)-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-2-methyl-6-(5-methyl-3-pyridinyl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515983
• Molecular Formula: C34H23ClF3N5O4S
• Molecular Weight: 690.10 g/mol
• Exact Mass: 689.11
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(5-methyl-3-pyridinyl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cncc(-c2c(C(F)(F)F)cc3nc(C)n(CCOc4ccc(Cl)cc4-c4cc(C)nc5c(C(=O)O)csc45)c(=O)c3c2C#N)c1
• InChI: InChI=1S/C34H23ClF3N5O4S/c1-16-8-19(14-40-13-16)28-23(12-39)29-26(11-25(28)34(36,37)38)42-18(3)43(32(29)44)6-7-47-27-5-4-20(35)10-21(27)22-9-17(2)41-30-24(33(45)46)15-48-31(22)30/h4-5,8-11,13-15H,6-7H2,1-3H3,(H,45,46)
• InChIKey: HQMNAQRZEDMCHM-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 130.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.10
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(5-methyl-3-pyridinyl)-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-2-methyl-6-(5-methyl-3-pyridinyl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164515983) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(5-methyl-3-pyridinyl)-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-2-methyl-6-(5-methyl-3-pyridinyl)-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-2-methyl-6-(5-methyl-3-pyridinyl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cncc(-c2c(C(F)(F)F)cc3nc(C)n(CCOc4ccc(Cl)cc4-c4cc(C)nc5c(C(=O)O)csc45)c(=O)c3c2C#N)c1.

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

The InChIKey is HQMNAQRZEDMCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23ClF3N5O4S/c1-16-8-19(14-40-13-16)28-23(12-39)29-26(11-25(28)34(36,37)38)42-18(3)43(32(29)44)6-7-47-27-5-4-20(35)10-21(27)22-9-17(2)41-30-24(33(45)46)15-48-31(22)30/h4-5,8-11,13-15H,6-7H2,1-3H3,(H,45,46).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(5-methyl-3-pyridinyl)-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-2-methyl-6-(5-methyl-3-pyridinyl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 690.10 g/mol, XLogP of 7.98, 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-[5-cyano-2-methyl-6-(5-methyl-3-pyridinyl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).