ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride

C33H31ClF2N2O4S — CID 11685956

About ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride

ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride (PubChem CID 11685956) has the molecular formula C33H31ClF2N2O4S and a molecular weight of 625.14 g/mol. Its IUPAC name is ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
• PubChem CID: 11685956
• Molecular Formula: C33H31ClF2N2O4S
• Molecular Weight: 625.14 g/mol
• Exact Mass: 624.17
• IUPAC Name: ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl
• InChI: InChI=1S/C33H30F2N2O4S.ClH/c1-4-41-33(39)26-20-37(19-24-27(34)11-8-12-28(24)35)32-29(30(26)38)25(18-36(2)17-21-9-6-5-7-10-21)31(42-32)22-13-15-23(40-3)16-14-22;/h5-16,20H,4,17-19H2,1-3H3;1H
• InChIKey: ACFXYCZGCKQCMC-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 60.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.14
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride?

The IUPAC name of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride (CID 11685956) is ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride.

What is the SMILES notation for ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride?

The canonical SMILES for ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride is CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl.

What is the InChIKey of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride?

The InChIKey is ACFXYCZGCKQCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N2O4S.ClH/c1-4-41-33(39)26-20-37(19-24-27(34)11-8-12-28(24)35)32-29(30(26)38)25(18-36(2)17-21-9-6-5-7-10-21)31(42-32)22-13-15-23(40-3)16-14-22;/h5-16,20H,4,17-19H2,1-3H3;1H.

What are the key properties of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride?

ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride has a molecular weight of 625.14 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride is sourced from PubChem (CID 11685956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).