N-[[3-fluoro-4-[2-(1,3-thiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C25H17FN4O2S3 — CID 11598848

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

N-[[3-fluoro-4-[2-(1,3-thiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 11598848) has the molecular formula C25H17FN4O2S3 and a molecular weight of 520.64 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(1,3-thiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-(1,3-thiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 11598848
• Molecular Formula: C25H17FN4O2S3
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.05
• IUPAC Name: N-[[3-fluoro-4-[2-(1,3-thiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nccs4)sc23)c(F)c1
• InChI: InChI=1S/C25H17FN4O2S3/c26-17-13-16(29-25(33)30-22(31)12-15-4-2-1-3-5-15)6-7-19(17)32-20-8-9-27-18-14-21(35-23(18)20)24-28-10-11-34-24/h1-11,13-14H,12H2,(H2,29,30,31,33)
• InChIKey: SYBBQHFEZCTVCZ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	6.41
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 N-[[3-fluoro-4-[2-(1,3-thiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-fluoro-4-[2-(1,3-thiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 11598848) is N-[[3-fluoro-4-[2-(1,3-thiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

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

The canonical SMILES for N-[[3-fluoro-4-[2-(1,3-thiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nccs4)sc23)c(F)c1.

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

The InChIKey is SYBBQHFEZCTVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O2S3/c26-17-13-16(29-25(33)30-22(31)12-15-4-2-1-3-5-15)6-7-19(17)32-20-8-9-27-18-14-21(35-23(18)20)24-28-10-11-34-24/h1-11,13-14H,12H2,(H2,29,30,31,33).

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

N-[[3-fluoro-4-[2-(1,3-thiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 520.64 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[2-(1,3-thiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 11598848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).