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

C33H20ClF4N5O4S — CID 164515984

About 7-[5-chloro-2-[2-[5-cyano-6-(4-fluoro-2-pyridinyl)-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-(4-fluoro-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515984) has the molecular formula C33H20ClF4N5O4S and a molecular weight of 694.07 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-(4-fluoro-2-pyridinyl)-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-(4-fluoro-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515984
• Molecular Formula: C33H20ClF4N5O4S
• Molecular Weight: 694.07 g/mol
• Exact Mass: 693.09
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-(4-fluoro-2-pyridinyl)-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(-c4cc(F)ccn4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C33H20ClF4N5O4S/c1-15-9-20(30-29(41-15)22(14-48-30)32(45)46)19-10-17(34)3-4-26(19)47-8-7-43-16(2)42-25-12-23(33(36,37)38)27(21(13-39)28(25)31(43)44)24-11-18(35)5-6-40-24/h3-6,9-12,14H,7-8H2,1-2H3,(H,45,46)
• InChIKey: ISFZOGAPADNNAG-UHFFFAOYSA-N
• XLogP: 7.81
• 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	694.07
LogP ≤ 5	7.81
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-6-(4-fluoro-2-pyridinyl)-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-(4-fluoro-2-pyridinyl)-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164515984) is 7-[5-chloro-2-[2-[5-cyano-6-(4-fluoro-2-pyridinyl)-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-(4-fluoro-2-pyridinyl)-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-(4-fluoro-2-pyridinyl)-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(-c4cc(F)ccn4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.

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

The InChIKey is ISFZOGAPADNNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20ClF4N5O4S/c1-15-9-20(30-29(41-15)22(14-48-30)32(45)46)19-10-17(34)3-4-26(19)47-8-7-43-16(2)42-25-12-23(33(36,37)38)27(21(13-39)28(25)31(43)44)24-11-18(35)5-6-40-24/h3-6,9-12,14H,7-8H2,1-2H3,(H,45,46).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-6-(4-fluoro-2-pyridinyl)-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-(4-fluoro-2-pyridinyl)-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 694.07 g/mol, XLogP of 7.81, 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-6-(4-fluoro-2-pyridinyl)-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 164515984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).