N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide

C36H35F2N3O3S — CID 11614283

About N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide

N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide (PubChem CID 11614283) has the molecular formula C36H35F2N3O3S and a molecular weight of 627.76 g/mol. Its IUPAC name is N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide
• PubChem CID: 11614283
• Molecular Formula: C36H35F2N3O3S
• Molecular Weight: 627.76 g/mol
• Exact Mass: 627.24
• IUPAC Name: N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide
• SMILES: CCC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O
• InChI: InChI=1S/C36H35F2N3O3S/c1-5-31(42)27-21-41(20-26-29(37)12-9-13-30(26)38)36-32(33(27)43)28(19-40(4)18-23-10-7-6-8-11-23)34(45-36)24-14-16-25(17-15-24)39-35(44)22(2)3/h6-17,21-22H,5,18-20H2,1-4H3,(H,39,44)
• InChIKey: XVKFSUSKDHLMBF-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.76
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide (CID 11614283) is N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide is CCC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O.

What is the InChIKey of N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide?

The InChIKey is XVKFSUSKDHLMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N3O3S/c1-5-31(42)27-21-41(20-26-29(37)12-9-13-30(26)38)36-32(33(27)43)28(19-40(4)18-23-10-7-6-8-11-23)34(45-36)24-14-16-25(17-15-24)39-35(44)22(2)3/h6-17,21-22H,5,18-20H2,1-4H3,(H,39,44).

What are the key properties of N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide?

N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide has a molecular weight of 627.76 g/mol, XLogP of 7.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 11614283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).