[(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium

C27H28FN4O2S+ — CID 2517949

About [(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium

[(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium (PubChem CID 2517949) has the molecular formula C27H28FN4O2S+ and a molecular weight of 491.61 g/mol. Its IUPAC name is [(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: [(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium
• PubChem CID: 2517949
• Molecular Formula: C27H28FN4O2S+
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: [(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium
• SMILES: CCc1ccc([C@@H](CNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)[NH+](C)C)cc1
• InChI: InChI=1S/C27H27FN4O2S/c1-4-17-9-11-18(12-10-17)24(31(2)3)16-29-25(33)19-13-14-20-22(15-19)30-27(35)32(26(20)34)23-8-6-5-7-21(23)28/h5-15,24H,4,16H2,1-3H3,(H,29,33)(H,30,35)/p+1/t24-/m1/s1
• InChIKey: CFAUZPSWYWOXHL-XMMPIXPASA-O
• XLogP: 3.37
• TPSA: 71.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium?

The IUPAC name of [(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium (CID 2517949) is [(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium.

What is the SMILES notation for [(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium?

The canonical SMILES for [(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium is CCc1ccc([C@@H](CNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)[NH+](C)C)cc1.

What is the InChIKey of [(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium?

The InChIKey is CFAUZPSWYWOXHL-XMMPIXPASA-O. The full InChI is InChI=1S/C27H27FN4O2S/c1-4-17-9-11-18(12-10-17)24(31(2)3)16-29-25(33)19-13-14-20-22(15-19)30-27(35)32(26(20)34)23-8-6-5-7-21(23)28/h5-15,24H,4,16H2,1-3H3,(H,29,33)(H,30,35)/p+1/t24-/m1/s1.

What are the key properties of [(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium?

[(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium has a molecular weight of 491.61 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 2517949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).