2-(2,4-difluorophenyl)-N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]acetamide

C27H20F3N5O2S2 — CID 16718195

About 2-(2,4-difluorophenyl)-N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]acetamide

2-(2,4-difluorophenyl)-N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]acetamide (PubChem CID 16718195) has the molecular formula C27H20F3N5O2S2 and a molecular weight of 567.62 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]acetamide
• PubChem CID: 16718195
• Molecular Formula: C27H20F3N5O2S2
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.10
• IUPAC Name: 2-(2,4-difluorophenyl)-N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]acetamide
• SMILES: CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5F)cc4F)c3s2)c1
• InChI: InChI=1S/C27H20F3N5O2S2/c1-2-35-13-21(32-14-35)24-12-20-26(39-24)23(7-8-31-20)37-22-6-5-17(11-19(22)30)33-27(38)34-25(36)9-15-3-4-16(28)10-18(15)29/h3-8,10-14H,2,9H2,1H3,(H2,33,34,36,38)
• InChIKey: DSUFJSKNYLDHEK-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	6.45
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-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]acetamide?

The IUPAC name of 2-(2,4-difluorophenyl)-N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]acetamide (CID 16718195) is 2-(2,4-difluorophenyl)-N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]acetamide.

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

The canonical SMILES for 2-(2,4-difluorophenyl)-N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]acetamide is CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5F)cc4F)c3s2)c1.

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

The InChIKey is DSUFJSKNYLDHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O2S2/c1-2-35-13-21(32-14-35)24-12-20-26(39-24)23(7-8-31-20)37-22-6-5-17(11-19(22)30)33-27(38)34-25(36)9-15-3-4-16(28)10-18(15)29/h3-8,10-14H,2,9H2,1H3,(H2,33,34,36,38).

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

2-(2,4-difluorophenyl)-N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]acetamide has a molecular weight of 567.62 g/mol, XLogP of 6.45, 7 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-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]acetamide is sourced from PubChem (CID 16718195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).