2-(2,4-difluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide

C26H18F3N5O2S2 — CID 16718072

About 2-(2,4-difluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide

2-(2,4-difluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide (PubChem CID 16718072) has the molecular formula C26H18F3N5O2S2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
• PubChem CID: 16718072
• Molecular Formula: C26H18F3N5O2S2
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.09
• IUPAC Name: 2-(2,4-difluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
• SMILES: Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4F)cc3F)c2s1
• InChI: InChI=1S/C26H18F3N5O2S2/c1-34-9-8-31-25(34)22-13-19-24(38-22)21(6-7-30-19)36-20-5-4-16(12-18(20)29)32-26(37)33-23(35)10-14-2-3-15(27)11-17(14)28/h2-9,11-13H,10H2,1H3,(H2,32,33,35,37)
• InChIKey: YFKDRYHNOAHCTH-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2,4-difluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide (CID 16718072) is 2-(2,4-difluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide.

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

The canonical SMILES for 2-(2,4-difluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide is Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4F)cc3F)c2s1.

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

The InChIKey is YFKDRYHNOAHCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O2S2/c1-34-9-8-31-25(34)22-13-19-24(38-22)21(6-7-30-19)36-20-5-4-16(12-18(20)29)32-26(37)33-23(35)10-14-2-3-15(27)11-17(14)28/h2-9,11-13H,10H2,1H3,(H2,32,33,35,37).

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

2-(2,4-difluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide has a molecular weight of 553.59 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 16718072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).