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

C27H15ClF4N4O4S — CID 164515429

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

7-[5-chloro-2-[2-[5-cyano-2,6-bis(difluoromethyl)-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515429) 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-2,6-bis(difluoromethyl)-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-2,6-bis(difluoromethyl)-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515429
• Molecular Formula: C27H15ClF4N4O4S
• Molecular Weight: 602.95 g/mol
• Exact Mass: 602.04
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-2,6-bis(difluoromethyl)-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: N#Cc1c(C(F)F)ccc2nc(C(F)F)n(CCOc3ccc(Cl)cc3-c3ccnc4c(C(=O)O)csc34)c(=O)c12
• InChI: InChI=1S/C27H15ClF4N4O4S/c28-12-1-4-19(15(9-12)13-5-6-34-21-17(27(38)39)11-41-22(13)21)40-8-7-36-25(24(31)32)35-18-3-2-14(23(29)30)16(10-33)20(18)26(36)37/h1-6,9,11,23-24H,7-8H2,(H,38,39)
• InChIKey: ZZWLYGVJOKWBKM-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 118.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.95
LogP ≤ 5	6.85
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-2,6-bis(difluoromethyl)-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-2,6-bis(difluoromethyl)-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164515429) is 7-[5-chloro-2-[2-[5-cyano-2,6-bis(difluoromethyl)-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-2,6-bis(difluoromethyl)-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-2,6-bis(difluoromethyl)-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is N#Cc1c(C(F)F)ccc2nc(C(F)F)n(CCOc3ccc(Cl)cc3-c3ccnc4c(C(=O)O)csc34)c(=O)c12.

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

The InChIKey is ZZWLYGVJOKWBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClF4N4O4S/c28-12-1-4-19(15(9-12)13-5-6-34-21-17(27(38)39)11-41-22(13)21)40-8-7-36-25(24(31)32)35-18-3-2-14(23(29)30)16(10-33)20(18)26(36)37/h1-6,9,11,23-24H,7-8H2,(H,38,39).

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

7-[5-chloro-2-[2-[5-cyano-2,6-bis(difluoromethyl)-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 6.85, 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-2,6-bis(difluoromethyl)-4-oxoquinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).