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

C30H22ClF4N5O4S — CID 164515724

About 7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]-4-fluorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]-4-fluorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515724) has the molecular formula C30H22ClF4N5O4S and a molecular weight of 660.05 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]-4-fluorophenyl]thieno[3,2-b]pyridine-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]-4-fluorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515724
• Molecular Formula: C30H22ClF4N5O4S
• Molecular Weight: 660.05 g/mol
• Exact Mass: 659.10
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]-4-fluorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cc(C(F)(F)F)c(CN(C)C)c(C#N)c2c(=O)n1CCOc1cc(F)c(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C30H22ClF4N5O4S/c1-14-38-23-9-20(30(33,34)35)18(12-39(2)3)17(11-36)25(23)28(41)40(14)6-7-44-24-10-22(32)21(31)8-16(24)15-4-5-37-26-19(29(42)43)13-45-27(15)26/h4-5,8-10,13H,6-7,12H2,1-3H3,(H,42,43)
• InChIKey: OKVJHROFBWEANR-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 121.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.05
LogP ≤ 5	6.50
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-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]-4-fluorophenyl]thieno[3,2-b]pyridine-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]-4-fluorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164515724) is 7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]-4-fluorophenyl]thieno[3,2-b]pyridine-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]-4-fluorophenyl]thieno[3,2-b]pyridine-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]-4-fluorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)c(CN(C)C)c(C#N)c2c(=O)n1CCOc1cc(F)c(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

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]-4-fluorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is OKVJHROFBWEANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF4N5O4S/c1-14-38-23-9-20(30(33,34)35)18(12-39(2)3)17(11-36)25(23)28(41)40(14)6-7-44-24-10-22(32)21(31)8-16(24)15-4-5-37-26-19(29(42)43)13-45-27(15)26/h4-5,8-10,13H,6-7,12H2,1-3H3,(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]-4-fluorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[5-cyano-6-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]-4-fluorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 660.05 g/mol, XLogP of 6.50, 8 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-[(dimethylamino)methyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]-4-fluorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).