N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

C35H34F2N4O4S2 — CID 16718407

About N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (PubChem CID 16718407) has the molecular formula C35H34F2N4O4S2 and a molecular weight of 676.81 g/mol. Its IUPAC name is N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 16718407
• Molecular Formula: C35H34F2N4O4S2
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.20
• IUPAC Name: N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
• SMILES: COCCN(CCOC)Cc1cccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)c1
• InChI: InChI=1S/C35H34F2N4O4S2/c1-43-16-14-41(15-17-44-2)22-24-4-3-5-25(18-24)32-21-29-34(47-32)31(12-13-38-29)45-30-11-10-27(20-28(30)37)39-35(46)40-33(42)19-23-6-8-26(36)9-7-23/h3-13,18,20-21H,14-17,19,22H2,1-2H3,(H2,39,40,42,46)
• InChIKey: DVKOQWZKGYKGJG-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (CID 16718407) is N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is COCCN(CCOC)Cc1cccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)c1.

What is the InChIKey of N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is DVKOQWZKGYKGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N4O4S2/c1-43-16-14-41(15-17-44-2)22-24-4-3-5-25(18-24)32-21-29-34(47-32)31(12-13-38-29)45-30-11-10-27(20-28(30)37)39-35(46)40-33(42)19-23-6-8-26(36)9-7-23/h3-13,18,20-21H,14-17,19,22H2,1-2H3,(H2,39,40,42,46).

What are the key properties of N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?

N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 676.81 g/mol, XLogP of 7.18, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16718407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).