7-[5-chloro-2-[2-[5-cyano-6-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C27H15ClF4N4O4S — CID 164515533

About 7-[5-chloro-2-[2-[5-cyano-6-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-6-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515533) has the molecular formula C27H15ClF4N4O4S and a molecular weight of 602.95 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-6-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515533
• Molecular Formula: C27H15ClF4N4O4S
• Molecular Weight: 602.95 g/mol
• Exact Mass: 602.04
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2c(F)c(F)c(C(F)F)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C27H15ClF4N4O4S/c1-11-35-23-19(15(9-33)18(25(31)32)20(29)21(23)30)26(37)36(11)6-7-40-17-3-2-12(28)8-14(17)13-4-5-34-22-16(27(38)39)10-41-24(13)22/h2-5,8,10,25H,6-7H2,1H3,(H,38,39)
• InChIKey: ODWKERDTZFHAFZ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 118.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.95
LogP ≤ 5	6.50
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-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164515533) is 7-[5-chloro-2-[2-[5-cyano-6-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[5-cyano-6-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-6-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2c(F)c(F)c(C(F)F)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-6-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is ODWKERDTZFHAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClF4N4O4S/c1-11-35-23-19(15(9-33)18(25(31)32)20(29)21(23)30)26(37)36(11)6-7-40-17-3-2-12(28)8-14(17)13-4-5-34-22-16(27(38)39)10-41-24(13)22/h2-5,8,10,25H,6-7H2,1H3,(H,38,39).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-6-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[5-cyano-6-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 602.95 g/mol, XLogP of 6.50, 7 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-(difluoromethyl)-7,8-difluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).