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

C27H22FN5O2S2 — CID 24901706

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

N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 24901706) has the molecular formula C27H22FN5O2S2 and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 24901706
• Molecular Formula: C27H22FN5O2S2
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.12
• IUPAC Name: N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
• SMILES: CCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
• InChI: InChI=1S/C27H22FN5O2S2/c1-2-33-13-12-30-26(33)23-16-20-25(37-23)22(10-11-29-20)35-21-9-8-18(15-19(21)28)31-27(36)32-24(34)14-17-6-4-3-5-7-17/h3-13,15-16H,2,14H2,1H3,(H2,31,32,34,36)
• InChIKey: BSSQWRSSNZFRMM-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	6.17
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-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide (CID 24901706) is N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide.

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

The canonical SMILES for N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide is CCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.

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

The InChIKey is BSSQWRSSNZFRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2S2/c1-2-33-13-12-30-26(33)23-16-20-25(37-23)22(10-11-29-20)35-21-9-8-18(15-19(21)28)31-27(36)32-24(34)14-17-6-4-3-5-7-17/h3-13,15-16H,2,14H2,1H3,(H2,31,32,34,36).

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

N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 531.64 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 24901706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).