2-amino-N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]acetamide

C35H34F2N4O3S — CID 11549071

About 2-amino-N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]acetamide

2-amino-N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]acetamide (PubChem CID 11549071) has the molecular formula C35H34F2N4O3S and a molecular weight of 628.75 g/mol. Its IUPAC name is 2-amino-N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]acetamide
• PubChem CID: 11549071
• Molecular Formula: C35H34F2N4O3S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.23
• IUPAC Name: 2-amino-N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]acetamide
• SMILES: CC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)CN)cc3)c(CN(C)Cc3ccccc3)c2c1=O
• InChI: InChI=1S/C35H34F2N4O3S/c1-21(2)32(43)27-20-41(19-25-28(36)10-7-11-29(25)37)35-31(33(27)44)26(18-40(3)17-22-8-5-4-6-9-22)34(45-35)23-12-14-24(15-13-23)39-30(42)16-38/h4-15,20-21H,16-19,38H2,1-3H3,(H,39,42)
• InChIKey: VNNMDAONTZQHMG-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 97.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]acetamide (CID 11549071) is 2-amino-N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]acetamide.

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

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

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

The InChIKey is VNNMDAONTZQHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N4O3S/c1-21(2)32(43)27-20-41(19-25-28(36)10-7-11-29(25)37)35-31(33(27)44)26(18-40(3)17-22-8-5-4-6-9-22)34(45-35)23-12-14-24(15-13-23)39-30(42)16-38/h4-15,20-21H,16-19,38H2,1-3H3,(H,39,42).

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

2-amino-N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]acetamide has a molecular weight of 628.75 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]acetamide is sourced from PubChem (CID 11549071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).