(R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

C21H26FN3O3S — CID 170753185

About (R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

(R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 170753185) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is (R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 170753185
• Molecular Formula: C21H26FN3O3S
• Molecular Weight: 419.52 g/mol
• Exact Mass: 419.17
• IUPAC Name: (R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
• SMILES: CC(=N[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n(C3CC3)c([C@H]3CCCO3)nc12
• InChI: InChI=1S/C21H26FN3O3S/c1-12(24-29(27)21(2,3)4)15-10-13(22)11-16-18(15)23-19(17-6-5-9-28-17)25(20(16)26)14-7-8-14/h10-11,14,17H,5-9H2,1-4H3/t17-,29-/m1/s1
• InChIKey: WTHMZYVJOSUPPI-CQGGRAHPSA-N
• XLogP: 3.99
• TPSA: 73.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.52
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 170753185) is (R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is CC(=N[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n(C3CC3)c([C@H]3CCCO3)nc12.

What is the InChIKey of (R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The InChIKey is WTHMZYVJOSUPPI-CQGGRAHPSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-12(24-29(27)21(2,3)4)15-10-13(22)11-16-18(15)23-19(17-6-5-9-28-17)25(20(16)26)14-7-8-14/h10-11,14,17H,5-9H2,1-4H3/t17-,29-/m1/s1.

What are the key properties of (R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

(R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 419.52 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[1-[3-cyclopropyl-6-fluoro-4-oxo-2-[(2R)-oxolan-2-yl]quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170753185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).