7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

C21H19F5N2O5S — CID 164541396

About 7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 164541396) has the molecular formula C21H19F5N2O5S and a molecular weight of 506.45 g/mol. Its IUPAC name is 7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
• PubChem CID: 164541396
• Molecular Formula: C21H19F5N2O5S
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.09
• IUPAC Name: 7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
• SMILES: COCCO[C@@H](CO)CSc1c(-c2ccc(F)cc2F)c(C(F)(F)F)cc2c(=O)[nH]c(=O)[nH]c12
• InChI: InChI=1S/C21H19F5N2O5S/c1-32-4-5-33-11(8-29)9-34-18-16(12-3-2-10(22)6-15(12)23)14(21(24,25)26)7-13-17(18)27-20(31)28-19(13)30/h2-3,6-7,11,29H,4-5,8-9H2,1H3,(H2,27,28,30,31)/t11-/m0/s1
• InChIKey: FGUFYEPUMSGJNC-NSHDSACASA-N
• XLogP: 3.30
• TPSA: 104.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?

The IUPAC name of 7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 164541396) is 7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.

What is the SMILES notation for 7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?

The canonical SMILES for 7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is COCCO[C@@H](CO)CSc1c(-c2ccc(F)cc2F)c(C(F)(F)F)cc2c(=O)[nH]c(=O)[nH]c12.

What is the InChIKey of 7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?

The InChIKey is FGUFYEPUMSGJNC-NSHDSACASA-N. The full InChI is InChI=1S/C21H19F5N2O5S/c1-32-4-5-33-11(8-29)9-34-18-16(12-3-2-10(22)6-15(12)23)14(21(24,25)26)7-13-17(18)27-20(31)28-19(13)30/h2-3,6-7,11,29H,4-5,8-9H2,1H3,(H2,27,28,30,31)/t11-/m0/s1.

What are the key properties of 7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?

7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 506.45 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 164541396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).