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

C29H22FN5O2S2 — CID 59457738

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

2-(2-ethynyl-4-methylphenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide (PubChem CID 59457738) has the molecular formula C29H22FN5O2S2 and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-(2-ethynyl-4-methylphenyl)-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-methylphenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
• PubChem CID: 59457738
• Molecular Formula: C29H22FN5O2S2
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.12
• IUPAC Name: 2-(2-ethynyl-4-methylphenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
• SMILES: C#Cc1cc(C)ccc1CC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1
• InChI: InChI=1S/C29H22FN5O2S2/c1-4-18-11-17(2)5-6-19(18)12-27(36)34-29(38)33-20-7-8-24(21(30)13-20)37-25-9-10-31-22-14-26(39-28(22)25)23-15-35(3)16-32-23/h1,5-11,13-16H,12H2,2-3H3,(H2,33,34,36,38)
• InChIKey: KDCKOLKXEBWCTO-UHFFFAOYSA-N
• XLogP: 5.97
• 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	555.66
LogP ≤ 5	5.97
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-methylphenyl)-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-methylphenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide (CID 59457738) is 2-(2-ethynyl-4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide is C#Cc1cc(C)ccc1CC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1.

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

The InChIKey is KDCKOLKXEBWCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O2S2/c1-4-18-11-17(2)5-6-19(18)12-27(36)34-29(38)33-20-7-8-24(21(30)13-20)37-25-9-10-31-22-14-26(39-28(22)25)23-15-35(3)16-32-23/h1,5-11,13-16H,12H2,2-3H3,(H2,33,34,36,38).

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

2-(2-ethynyl-4-methylphenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide has a molecular weight of 555.66 g/mol, XLogP of 5.97, 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-methylphenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 59457738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).