3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride

C34H33ClF2N2O3S — CID 19365576

About 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride

3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride (PubChem CID 19365576) has the molecular formula C34H33ClF2N2O3S and a molecular weight of 623.17 g/mol. Its IUPAC name is 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride
• PubChem CID: 19365576
• Molecular Formula: C34H33ClF2N2O3S
• Molecular Weight: 623.17 g/mol
• Exact Mass: 622.19
• IUPAC Name: 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride
• SMILES: COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)C(C)C)cn3Cc2c(F)cccc2F)cc1.Cl
• InChI: InChI=1S/C34H32F2N2O3S.ClH/c1-21(2)31(39)27-20-38(19-25-28(35)11-8-12-29(25)36)34-30(32(27)40)26(18-37(3)17-22-9-6-5-7-10-22)33(42-34)23-13-15-24(41-4)16-14-23;/h5-16,20-21H,17-19H2,1-4H3;1H
• InChIKey: AIHLSVZQCWPRJF-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 51.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.17
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride?

The IUPAC name of 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride (CID 19365576) is 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride.

What is the SMILES notation for 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride?

The canonical SMILES for 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride is COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)C(C)C)cn3Cc2c(F)cccc2F)cc1.Cl.

What is the InChIKey of 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride?

The InChIKey is AIHLSVZQCWPRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N2O3S.ClH/c1-21(2)31(39)27-20-38(19-25-28(35)11-8-12-29(25)36)34-30(32(27)40)26(18-37(3)17-22-9-6-5-7-10-22)33(42-34)23-13-15-24(41-4)16-14-23;/h5-16,20-21H,17-19H2,1-4H3;1H.

What are the key properties of 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride?

3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride has a molecular weight of 623.17 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride is sourced from PubChem (CID 19365576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).