7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid

C29H18ClF4N3O4S — CID 164515566

About 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid (PubChem CID 164515566) has the molecular formula C29H18ClF4N3O4S and a molecular weight of 615.99 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid
• PubChem CID: 164515566
• Molecular Formula: C29H18ClF4N3O4S
• Molecular Weight: 615.99 g/mol
• Exact Mass: 615.06
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)cc(C#N)c3c2=O)c2scc(C(=O)O)c2c1F
• InChI: InChI=1S/C29H18ClF4N3O4S/c1-13-7-19(26-24(25(13)31)20(12-42-26)28(39)40)18-10-17(30)3-4-22(18)41-6-5-37-14(2)36-21-9-16(29(32,33)34)8-15(11-35)23(21)27(37)38/h3-4,7-10,12H,5-6H2,1-2H3,(H,39,40)
• InChIKey: ABUNYARRXCUEAG-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.99
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid (CID 164515566) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)cc(C#N)c3c2=O)c2scc(C(=O)O)c2c1F.

What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid?

The InChIKey is ABUNYARRXCUEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF4N3O4S/c1-13-7-19(26-24(25(13)31)20(12-42-26)28(39)40)18-10-17(30)3-4-22(18)41-6-5-37-14(2)36-21-9-16(29(32,33)34)8-15(11-35)23(21)27(37)38/h3-4,7-10,12H,5-6H2,1-2H3,(H,39,40).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid?

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid has a molecular weight of 615.99 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-fluoro-5-methyl-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 164515566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).