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

C34H34N2O5S — CID 11635837

IUPACethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OC)cc2)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIInChI=1S/C34H34N2O5S/c1-5-41-34(38)29-22-36(20-24-11-15-26(39-3)16-12-24)33-30(31(29)37)28(21-35(2)19-23-9-7-6-8-10-23)32(42-33)25-13-17-27(40-4)18-14-25/h6-18,22H,5,19-21H2,1-4H3
InChIKeyKRIBGAKMALWAFC-UHFFFAOYSA-N
MW582.72 g/mol
LogP6.60
Rot. Bonds11

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

ethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate (PubChem CID 11635837) has the molecular formula C34H34N2O5S and a molecular weight of 582.72 g/mol. Its IUPAC name is ethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
PubChem CID11635837
Molecular FormulaC34H34N2O5S
Molecular Weight582.72 g/mol
Exact Mass582.22
IUPAC Nameethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OC)cc2)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIInChI=1S/C34H34N2O5S/c1-5-41-34(38)29-22-36(20-24-11-15-26(39-3)16-12-24)33-30(31(29)37)28(21-35(2)19-23-9-7-6-8-10-23)32(42-33)25-13-17-27(40-4)18-14-25/h6-18,22H,5,19-21H2,1-4H3
InChIKeyKRIBGAKMALWAFC-UHFFFAOYSA-N
XLogP6.60
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
CID 11527300
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
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
CID 11520077
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]thieno[2,3-b]pyridine-5-carboxylate
CID 11563759
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
ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate
CID 70033432
3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one
CID 12052601
2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 18671985
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
3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 18672024
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxo-2-(4-prop-2-enoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate
CID 15431534
N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-5-propanoylthieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide
CID 11614283

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate (CID 11635837) is ethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cn(Cc2ccc(OC)cc2)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O.
What is the InChIKey of ethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is KRIBGAKMALWAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O5S/c1-5-41-34(38)29-22-36(20-24-11-15-26(39-3)16-12-24)33-30(31(29)37)28(21-35(2)19-23-9-7-6-8-10-23)32(42-33)25-13-17-27(40-4)18-14-25/h6-18,22H,5,19-21H2,1-4H3.
What are the key properties of ethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate?
ethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 582.72 g/mol, XLogP of 6.60, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 11635837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).