7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-1-benzothiophene-3-carboxylic acid

C32H26ClF3N4O4S — CID 164515784

About 7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-1-benzothiophene-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-1-benzothiophene-3-carboxylic acid (PubChem CID 164515784) has the molecular formula C32H26ClF3N4O4S and a molecular weight of 655.10 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-1-benzothiophene-3-carboxylic acid
• PubChem CID: 164515784
• Molecular Formula: C32H26ClF3N4O4S
• Molecular Weight: 655.10 g/mol
• Exact Mass: 654.13
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-1-benzothiophene-3-carboxylic acid
• SMILES: Cc1ccc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(CN(C)C)c(C#N)c3c2=O)c2scc(C(=O)O)c12
• InChI: InChI=1S/C32H26ClF3N4O4S/c1-16-5-7-19(29-27(16)23(15-45-29)31(42)43)20-11-18(33)6-8-26(20)44-10-9-40-17(2)38-25-12-24(32(34,35)36)22(14-39(3)4)21(13-37)28(25)30(40)41/h5-8,11-12,15H,9-10,14H2,1-4H3,(H,42,43)
• InChIKey: BLZJUHDHAUMGIW-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 108.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.10
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-1-benzothiophene-3-carboxylic acid (CID 164515784) is 7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-1-benzothiophene-3-carboxylic acid.

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

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-1-benzothiophene-3-carboxylic acid is Cc1ccc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(CN(C)C)c(C#N)c3c2=O)c2scc(C(=O)O)c12.

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

The InChIKey is BLZJUHDHAUMGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF3N4O4S/c1-16-5-7-19(29-27(16)23(15-45-29)31(42)43)20-11-18(33)6-8-26(20)44-10-9-40-17(2)38-25-12-24(32(34,35)36)22(14-39(3)4)21(13-37)28(25)30(40)41/h5-8,11-12,15H,9-10,14H2,1-4H3,(H,42,43).

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

7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-1-benzothiophene-3-carboxylic acid has a molecular weight of 655.10 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-4-methyl-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 164515784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).