(NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide

C17H20FN3O2S — CID 178071725

About (NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 178071725) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is (NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 178071725
• Molecular Formula: C17H20FN3O2S
• Molecular Weight: 349.43 g/mol
• Exact Mass: 349.13
• IUPAC Name: (NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide
• SMILES: C/C(=N\[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n3c(nc12)CCC3
• InChI: InChI=1S/C17H20FN3O2S/c1-10(20-24(23)17(2,3)4)12-8-11(18)9-13-15(12)19-14-6-5-7-21(14)16(13)22/h8-9H,5-7H2,1-4H3/b20-10+/t24-/m1/s1
• InChIKey: CFTGXORCPAOUIW-LPSMDMKWSA-N
• XLogP: 2.75
• TPSA: 64.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.43
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide?

The IUPAC name of (NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide (CID 178071725) is (NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N\[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n3c(nc12)CCC3.

What is the InChIKey of (NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide?

The InChIKey is CFTGXORCPAOUIW-LPSMDMKWSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-10(20-24(23)17(2,3)4)12-8-11(18)9-13-15(12)19-14-6-5-7-21(14)16(13)22/h8-9H,5-7H2,1-4H3/b20-10+/t24-/m1/s1.

What are the key properties of (NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide?

(NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 349.43 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (NE,R)-N-[1-(7-fluoro-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 178071725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).