(2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide

C25H20FN3O2S — CID 2124500

About (2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide

(2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide (PubChem CID 2124500) has the molecular formula C25H20FN3O2S and a molecular weight of 445.52 g/mol. Its IUPAC name is (2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide
• PubChem CID: 2124500
• Molecular Formula: C25H20FN3O2S
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.13
• IUPAC Name: (2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide
• SMILES: C=CCn1c(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nc2ccccc2c1=O
• InChI: InChI=1S/C25H20FN3O2S/c1-2-16-29-24(31)20-10-6-7-11-21(20)28-25(29)32-22(17-8-4-3-5-9-17)23(30)27-19-14-12-18(26)13-15-19/h2-15,22H,1,16H2,(H,27,30)/t22-/m1/s1
• InChIKey: LJJVMIRYOUTYQJ-JOCHJYFZSA-N
• XLogP: 5.19
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide?

The IUPAC name of (2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide (CID 2124500) is (2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide.

What is the SMILES notation for (2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide?

The canonical SMILES for (2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide is C=CCn1c(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nc2ccccc2c1=O.

What is the InChIKey of (2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide?

The InChIKey is LJJVMIRYOUTYQJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20FN3O2S/c1-2-16-29-24(31)20-10-6-7-11-21(20)28-25(29)32-22(17-8-4-3-5-9-17)23(30)27-19-14-12-18(26)13-15-19/h2-15,22H,1,16H2,(H,27,30)/t22-/m1/s1.

What are the key properties of (2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide?

(2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide has a molecular weight of 445.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-2-phenylacetamide is sourced from PubChem (CID 2124500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).