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

C28H19F2N5O2S2 — CID 16718015

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

2-(2-ethynyl-4-fluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide (PubChem CID 16718015) has the molecular formula C28H19F2N5O2S2 and a molecular weight of 559.62 g/mol. Its IUPAC name is 2-(2-ethynyl-4-fluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-ethynyl-4-fluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
• PubChem CID: 16718015
• Molecular Formula: C28H19F2N5O2S2
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.09
• IUPAC Name: 2-(2-ethynyl-4-fluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
• SMILES: C#Cc1cc(F)ccc1CC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1
• InChI: InChI=1S/C28H19F2N5O2S2/c1-3-16-10-18(29)5-4-17(16)11-26(36)34-28(38)33-19-6-7-23(20(30)12-19)37-24-8-9-31-21-13-25(39-27(21)24)22-14-35(2)15-32-22/h1,4-10,12-15H,11H2,2H3,(H2,33,34,36,38)
• InChIKey: KABJKVHTDXGNLO-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-ethynyl-4-fluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide (CID 16718015) is 2-(2-ethynyl-4-fluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide.

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

The canonical SMILES for 2-(2-ethynyl-4-fluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide is C#Cc1cc(F)ccc1CC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1.

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

The InChIKey is KABJKVHTDXGNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2N5O2S2/c1-3-16-10-18(29)5-4-17(16)11-26(36)34-28(38)33-19-6-7-23(20(30)12-19)37-24-8-9-31-21-13-25(39-27(21)24)22-14-35(2)15-32-22/h1,4-10,12-15H,11H2,2H3,(H2,33,34,36,38).

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

2-(2-ethynyl-4-fluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide has a molecular weight of 559.62 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethynyl-4-fluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 16718015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).