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

C34H32F2N4O3S2 — CID 16718451

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

N-[[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (PubChem CID 16718451) has the molecular formula C34H32F2N4O3S2 and a molecular weight of 646.79 g/mol. Its IUPAC name is N-[[4-[2-[4-[[ethyl(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-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 16718451
• Molecular Formula: C34H32F2N4O3S2
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.19
• IUPAC Name: N-[[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
• SMILES: CCN(CCOC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)cc1
• InChI: InChI=1S/C34H32F2N4O3S2/c1-3-40(16-17-42-2)21-23-4-8-24(9-5-23)31-20-28-33(45-31)30(14-15-37-28)43-29-13-12-26(19-27(29)36)38-34(44)39-32(41)18-22-6-10-25(35)11-7-22/h4-15,19-20H,3,16-18,21H2,1-2H3,(H2,38,39,41,44)
• InChIKey: OBNQTXNOOYMOBW-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	7.56
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-[4-[[ethyl(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-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (CID 16718451) is N-[[4-[2-[4-[[ethyl(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-[4-[[ethyl(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-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is CCN(CCOC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)cc1.

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

The InChIKey is OBNQTXNOOYMOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O3S2/c1-3-40(16-17-42-2)21-23-4-8-24(9-5-23)31-20-28-33(45-31)30(14-15-37-28)43-29-13-12-26(19-27(29)36)38-34(44)39-32(41)18-22-6-10-25(35)11-7-22/h4-15,19-20H,3,16-18,21H2,1-2H3,(H2,38,39,41,44).

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

N-[[4-[2-[4-[[ethyl(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 646.79 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[4-[[ethyl(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 16718451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).