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

C27H16Cl2F2N4O4S — CID 164515363

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

7-[5-chloro-2-[2-[7-chloro-5-cyano-6-(difluoromethyl)-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515363) has the molecular formula C27H16Cl2F2N4O4S and a molecular weight of 601.42 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-(difluoromethyl)-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-[7-chloro-5-cyano-6-(difluoromethyl)-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515363
• Molecular Formula: C27H16Cl2F2N4O4S
• Molecular Weight: 601.42 g/mol
• Exact Mass: 600.02
• IUPAC Name: 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-(difluoromethyl)-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cc(Cl)c(C(F)F)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C27H16Cl2F2N4O4S/c1-12-34-19-9-18(29)21(25(30)31)16(10-32)22(19)26(36)35(12)6-7-39-20-3-2-13(28)8-15(20)14-4-5-33-23-17(27(37)38)11-40-24(14)23/h2-5,8-9,11,25H,6-7H2,1H3,(H,37,38)
• InChIKey: NBADHFQFXYTLQU-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 118.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.42
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-(difluoromethyl)-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-[7-chloro-5-cyano-6-(difluoromethyl)-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164515363) is 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-(difluoromethyl)-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-[7-chloro-5-cyano-6-(difluoromethyl)-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-[7-chloro-5-cyano-6-(difluoromethyl)-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cc(Cl)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-[7-chloro-5-cyano-6-(difluoromethyl)-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is NBADHFQFXYTLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl2F2N4O4S/c1-12-34-19-9-18(29)21(25(30)31)16(10-32)22(19)26(36)35(12)6-7-39-20-3-2-13(28)8-15(20)14-4-5-33-23-17(27(37)38)11-40-24(14)23/h2-5,8-9,11,25H,6-7H2,1H3,(H,37,38).

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

7-[5-chloro-2-[2-[7-chloro-5-cyano-6-(difluoromethyl)-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 601.42 g/mol, XLogP of 6.87, 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-[7-chloro-5-cyano-6-(difluoromethyl)-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).