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

C33H32ClFN2O4S — CID 11527300

IUPACethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1cn(Cc2cccc(F)c2)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl
InChIInChI=1S/C33H31FN2O4S.ClH/c1-4-40-33(38)28-21-36(19-23-11-8-12-25(34)17-23)32-29(30(28)37)27(20-35(2)18-22-9-6-5-7-10-22)31(41-32)24-13-15-26(39-3)16-14-24;/h5-17,21H,4,18-20H2,1-3H3;1H
InChIKeyNVSDVFPMMTXGKX-UHFFFAOYSA-N
MW607.15 g/mol
LogP7.16
Rot. Bonds10

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

ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride (PubChem CID 11527300) has the molecular formula C33H32ClFN2O4S and a molecular weight of 607.15 g/mol. Its IUPAC name is ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
PubChem CID11527300
Molecular FormulaC33H32ClFN2O4S
Molecular Weight607.15 g/mol
Exact Mass606.18
IUPAC Nameethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1cn(Cc2cccc(F)c2)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl
InChIInChI=1S/C33H31FN2O4S.ClH/c1-4-40-33(38)28-21-36(19-23-11-8-12-25(34)17-23)32-29(30(28)37)27(20-35(2)18-22-9-6-5-7-10-22)31(41-32)24-13-15-26(39-3)16-14-24;/h5-17,21H,4,18-20H2,1-3H3;1H
InChIKeyNVSDVFPMMTXGKX-UHFFFAOYSA-N
XLogP7.16
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.15
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride (CID 11527300) is ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)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-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride is CCOC(=O)c1cn(Cc2cccc(F)c2)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl.
What is the InChIKey of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride?
The InChIKey is NVSDVFPMMTXGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN2O4S.ClH/c1-4-40-33(38)28-21-36(19-23-11-8-12-25(34)17-23)32-29(30(28)37)27(20-35(2)18-22-9-6-5-7-10-22)31(41-32)24-13-15-26(39-3)16-14-24;/h5-17,21H,4,18-20H2,1-3H3;1H.
What are the key properties of ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride?
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride has a molecular weight of 607.15 g/mol, XLogP of 7.16, 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-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride is sourced from PubChem (CID 11527300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).