2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

C28H23F6N3O4S — CID 164883462

About 2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 164883462) has the molecular formula C28H23F6N3O4S and a molecular weight of 611.56 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 164883462
• Molecular Formula: C28H23F6N3O4S
• Molecular Weight: 611.56 g/mol
• Exact Mass: 611.13
• IUPAC Name: 2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)n(CCc3ccc(C(F)(F)F)cc3)c(=O)c2cc1OC
• InChI: InChI=1S/C28H23F6N3O4S/c1-40-22-13-18-21(14-23(22)41-2)36-26(42-15-24(38)35-20-6-4-3-5-19(20)28(32,33)34)37(25(18)39)12-11-16-7-9-17(10-8-16)27(29,30)31/h3-10,13-14H,11-12,15H2,1-2H3,(H,35,38)
• InChIKey: ZZKVSFIGDRBITH-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.56
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 164883462) is 2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is COc1cc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)n(CCc3ccc(C(F)(F)F)cc3)c(=O)c2cc1OC.

What is the InChIKey of 2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is ZZKVSFIGDRBITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N3O4S/c1-40-22-13-18-21(14-23(22)41-2)36-26(42-15-24(38)35-20-6-4-3-5-19(20)28(32,33)34)37(25(18)39)12-11-16-7-9-17(10-8-16)27(29,30)31/h3-10,13-14H,11-12,15H2,1-2H3,(H,35,38).

What are the key properties of 2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 611.56 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 164883462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).