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

C35H33F2N3O4S — CID 11445020

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

2-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenoxy]acetamide (PubChem CID 11445020) has the molecular formula C35H33F2N3O4S and a molecular weight of 629.73 g/mol. Its IUPAC name is 2-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenoxy]acetamide
• PubChem CID: 11445020
• Molecular Formula: C35H33F2N3O4S
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.22
• IUPAC Name: 2-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenoxy]acetamide
• SMILES: CC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(OCC(N)=O)cc3)c(CN(C)Cc3ccccc3)c2c1=O
• InChI: InChI=1S/C35H33F2N3O4S/c1-21(2)32(42)27-19-40(18-25-28(36)10-7-11-29(25)37)35-31(33(27)43)26(17-39(3)16-22-8-5-4-6-9-22)34(45-35)23-12-14-24(15-13-23)44-20-30(38)41/h4-15,19,21H,16-18,20H2,1-3H3,(H2,38,41)
• InChIKey: VZMQPCSBIUHDPL-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 94.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenoxy]acetamide (CID 11445020) is 2-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenoxy]acetamide.

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

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

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

The InChIKey is VZMQPCSBIUHDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N3O4S/c1-21(2)32(42)27-19-40(18-25-28(36)10-7-11-29(25)37)35-31(33(27)43)26(17-39(3)16-22-8-5-4-6-9-22)34(45-35)23-12-14-24(15-13-23)44-20-30(38)41/h4-15,19,21H,16-18,20H2,1-3H3,(H2,38,41).

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

2-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenoxy]acetamide has a molecular weight of 629.73 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 11445020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).