N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide

C37H39F2N3O3S — CID 11592777

About N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide

N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide (PubChem CID 11592777) has the molecular formula C37H39F2N3O3S and a molecular weight of 643.80 g/mol. Its IUPAC name is N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[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]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide
• PubChem CID: 11592777
• Molecular Formula: C37H39F2N3O3S
• Molecular Weight: 643.80 g/mol
• Exact Mass: 643.27
• IUPAC Name: N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(O)C(C)C)cn3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C37H39F2N3O3S/c1-22(2)33(43)29-21-42(20-27-30(38)12-9-13-31(27)39)37-32(34(29)44)28(19-41(5)18-24-10-7-6-8-11-24)35(46-37)25-14-16-26(17-15-25)40-36(45)23(3)4/h6-17,21-23,33,43H,18-20H2,1-5H3,(H,40,45)
• InChIKey: ZPOHWIIFZLLEPQ-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.80
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
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]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[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]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide (CID 11592777) is N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[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]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[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]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(O)C(C)C)cn3Cc2c(F)cccc2F)cc1.

What is the InChIKey of N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide?

The InChIKey is ZPOHWIIFZLLEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N3O3S/c1-22(2)33(43)29-21-42(20-27-30(38)12-9-13-31(27)39)37-32(34(29)44)28(19-41(5)18-24-10-7-6-8-11-24)35(46-37)25-14-16-26(17-15-25)40-36(45)23(3)4/h6-17,21-23,33,43H,18-20H2,1-5H3,(H,40,45).

What are the key properties of N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide?

N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide has a molecular weight of 643.80 g/mol, XLogP of 7.97, 11 rotatable bonds, 2 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]-5-(1-hydroxy-2-methylpropyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 11592777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).