2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide

C25H23FN4O3S — CID 55974695

About 2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide

2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide (PubChem CID 55974695) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide
• PubChem CID: 55974695
• Molecular Formula: C25H23FN4O3S
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.15
• IUPAC Name: 2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide
• SMILES: Cc1ccc(-c2csc3ncn(CCC(=O)NCCNC(=O)c4ccccc4F)c(=O)c23)cc1
• InChI: InChI=1S/C25H23FN4O3S/c1-16-6-8-17(9-7-16)19-14-34-24-22(19)25(33)30(15-29-24)13-10-21(31)27-11-12-28-23(32)18-4-2-3-5-20(18)26/h2-9,14-15H,10-13H2,1H3,(H,27,31)(H,28,32)
• InChIKey: YUHSPIBKLKRAHC-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
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 2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide?

The IUPAC name of 2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide (CID 55974695) is 2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide?

The canonical SMILES for 2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide is Cc1ccc(-c2csc3ncn(CCC(=O)NCCNC(=O)c4ccccc4F)c(=O)c23)cc1.

What is the InChIKey of 2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide?

The InChIKey is YUHSPIBKLKRAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-16-6-8-17(9-7-16)19-14-34-24-22(19)25(33)30(15-29-24)13-10-21(31)27-11-12-28-23(32)18-4-2-3-5-20(18)26/h2-9,14-15H,10-13H2,1H3,(H,27,31)(H,28,32).

What are the key properties of 2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide?

2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide has a molecular weight of 478.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide is sourced from PubChem (CID 55974695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).