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

C29H22FN3O3S2 — CID 59424683

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

N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 59424683) has the molecular formula C29H22FN3O3S2 and a molecular weight of 543.65 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 59424683
• Molecular Formula: C29H22FN3O3S2
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.11
• IUPAC Name: N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: COc1ccccc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
• InChI: InChI=1S/C29H22FN3O3S2/c1-35-23-10-6-5-9-20(23)26-17-22-28(38-26)25(13-14-31-22)36-24-12-11-19(16-21(24)30)32-29(37)33-27(34)15-18-7-3-2-4-8-18/h2-14,16-17H,15H2,1H3,(H2,32,33,34,37)
• InChIKey: MDJKADZYAAAQKY-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 59424683) is N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

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

The canonical SMILES for N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is COc1ccccc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.

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

The InChIKey is MDJKADZYAAAQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O3S2/c1-35-23-10-6-5-9-20(23)26-17-22-28(38-26)25(13-14-31-22)36-24-12-11-19(16-21(24)30)32-29(37)33-27(34)15-18-7-3-2-4-8-18/h2-14,16-17H,15H2,1H3,(H2,32,33,34,37).

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

N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 543.65 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 59424683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).