2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide

C22H15F3N4O4S — CID 44640278

About 2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide

2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 44640278) has the molecular formula C22H15F3N4O4S and a molecular weight of 488.45 g/mol. Its IUPAC name is 2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 44640278
• Molecular Formula: C22H15F3N4O4S
• Molecular Weight: 488.45 g/mol
• Exact Mass: 488.08
• IUPAC Name: 2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
• SMILES: CC(C(=O)Nc1ccccc1C(F)(F)F)n1cnc2scc(-c3ccc([N+](=O)[O-])cc3)c2c1=O
• InChI: InChI=1S/C22H15F3N4O4S/c1-12(19(30)27-17-5-3-2-4-16(17)22(23,24)25)28-11-26-20-18(21(28)31)15(10-34-20)13-6-8-14(9-7-13)29(32)33/h2-12H,1H3,(H,27,30)
• InChIKey: LRIFARKQZWQXMW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 107.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 44640278) is 2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for 2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for 2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1ccccc1C(F)(F)F)n1cnc2scc(-c3ccc([N+](=O)[O-])cc3)c2c1=O.

What is the InChIKey of 2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?

The InChIKey is LRIFARKQZWQXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O4S/c1-12(19(30)27-17-5-3-2-4-16(17)22(23,24)25)28-11-26-20-18(21(28)31)15(10-34-20)13-6-8-14(9-7-13)29(32)33/h2-12H,1H3,(H,27,30).

What are the key properties of 2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?

2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 488.45 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 44640278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).