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

C34H28F5N3O4S — CID 11563759

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

ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]thieno[2,3-b]pyridine-5-carboxylate (PubChem CID 11563759) has the molecular formula C34H28F5N3O4S and a molecular weight of 669.67 g/mol. Its IUPAC name is ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]thieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]thieno[2,3-b]pyridine-5-carboxylate
• PubChem CID: 11563759
• Molecular Formula: C34H28F5N3O4S
• Molecular Weight: 669.67 g/mol
• Exact Mass: 669.17
• IUPAC Name: ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]thieno[2,3-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(F)(F)F)cc3)c(CN(C)Cc3ccccc3)c2c1=O
• InChI: InChI=1S/C34H28F5N3O4S/c1-3-46-32(44)25-19-42(18-23-26(35)10-7-11-27(23)36)31-28(29(25)43)24(17-41(2)16-20-8-5-4-6-9-20)30(47-31)21-12-14-22(15-13-21)40-33(45)34(37,38)39/h4-15,19H,3,16-18H2,1-2H3,(H,40,45)
• InChIKey: RPNOODCIOSNOOX-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.67
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]thieno[2,3-b]pyridine-5-carboxylate (CID 11563759) is ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]thieno[2,3-b]pyridine-5-carboxylate.

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

The canonical SMILES for ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]thieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(F)(F)F)cc3)c(CN(C)Cc3ccccc3)c2c1=O.

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

The InChIKey is RPNOODCIOSNOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F5N3O4S/c1-3-46-32(44)25-19-42(18-23-26(35)10-7-11-27(23)36)31-28(29(25)43)24(17-41(2)16-20-8-5-4-6-9-20)30(47-31)21-12-14-22(15-13-21)40-33(45)34(37,38)39/h4-15,19H,3,16-18H2,1-2H3,(H,40,45).

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

ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]thieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 669.67 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 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]-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]thieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 11563759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).