2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide

C22H21F4N3O2S — CID 166365948

About 2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide

2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 166365948) has the molecular formula C22H21F4N3O2S and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
• PubChem CID: 166365948
• Molecular Formula: C22H21F4N3O2S
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.13
• IUPAC Name: 2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
• SMILES: CCn1c(SC(C(=O)Nc2ccccc2C(F)(F)F)C(C)C)nc2ccc(F)cc2c1=O
• InChI: InChI=1S/C22H21F4N3O2S/c1-4-29-20(31)14-11-13(23)9-10-16(14)28-21(29)32-18(12(2)3)19(30)27-17-8-6-5-7-15(17)22(24,25)26/h5-12,18H,4H2,1-3H3,(H,27,30)
• InChIKey: DMQFNLWNRZOOJH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?

The IUPAC name of 2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide (CID 166365948) is 2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide.

What is the SMILES notation for 2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?

The canonical SMILES for 2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide is CCn1c(SC(C(=O)Nc2ccccc2C(F)(F)F)C(C)C)nc2ccc(F)cc2c1=O.

What is the InChIKey of 2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?

The InChIKey is DMQFNLWNRZOOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2S/c1-4-29-20(31)14-11-13(23)9-10-16(14)28-21(29)32-18(12(2)3)19(30)27-17-8-6-5-7-15(17)22(24,25)26/h5-12,18H,4H2,1-3H3,(H,27,30).

What are the key properties of 2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?

2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 467.49 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 166365948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).