ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate

C36H34F2N2O4S — CID 15431534

About ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate

ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate (PubChem CID 15431534) has the molecular formula C36H34F2N2O4S and a molecular weight of 628.74 g/mol. Its IUPAC name is ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate
• PubChem CID: 15431534
• Molecular Formula: C36H34F2N2O4S
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.22
• IUPAC Name: ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate
• SMILES: C=CCOc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)OCC)c(C)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C36H34F2N2O4S/c1-5-19-44-26-17-15-25(16-18-26)34-28(21-39(4)20-24-11-8-7-9-12-24)32-33(41)31(36(42)43-6-2)23(3)40(35(32)45-34)22-27-29(37)13-10-14-30(27)38/h5,7-18H,1,6,19-22H2,2-4H3
• InChIKey: HIPXWBOMJZMVJR-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 60.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate (CID 15431534) is ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate is C=CCOc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)OCC)c(C)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate?

The InChIKey is HIPXWBOMJZMVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N2O4S/c1-5-19-44-26-17-15-25(16-18-26)34-28(21-39(4)20-24-11-8-7-9-12-24)32-33(41)31(36(42)43-6-2)23(3)40(35(32)45-34)22-27-29(37)13-10-14-30(27)38/h5,7-18H,1,6,19-22H2,2-4H3.

What are the key properties of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate?

ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 628.74 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 15431534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).