N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C25H19FN6O2S2 — CID 24901708

About N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 24901708) has the molecular formula C25H19FN6O2S2 and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 24901708
• Molecular Formula: C25H19FN6O2S2
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.10
• IUPAC Name: N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: Cn1ncnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
• InChI: InChI=1S/C25H19FN6O2S2/c1-32-24(28-14-29-32)21-13-18-23(36-21)20(9-10-27-18)34-19-8-7-16(12-17(19)26)30-25(35)31-22(33)11-15-5-3-2-4-6-15/h2-10,12-14H,11H2,1H3,(H2,30,31,33,35)
• InChIKey: RRMOGJHBHWYMHX-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 24901708) is N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

What is the SMILES notation for N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The canonical SMILES for N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is Cn1ncnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.

What is the InChIKey of N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The InChIKey is RRMOGJHBHWYMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O2S2/c1-32-24(28-14-29-32)21-13-18-23(36-21)20(9-10-27-18)34-19-8-7-16(12-17(19)26)30-25(35)31-22(33)11-15-5-3-2-4-6-15/h2-10,12-14H,11H2,1H3,(H2,30,31,33,35).

What are the key properties of N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 518.60 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[2-(2-methyl-1,2,4-triazol-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 24901708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).