2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid

C33H32N2O6S — CID 18671985

IUPAC2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCOc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2OC)c(=O)c(C(=O)O)cn3Cc2ccccc2OC)cc1
InChIInChI=1S/C33H32N2O6S/c1-34(17-22-9-5-7-11-27(22)40-3)19-25-29-30(36)26(33(37)38)20-35(18-23-10-6-8-12-28(23)41-4)32(29)42-31(25)21-13-15-24(39-2)16-14-21/h5-16,20H,17-19H2,1-4H3,(H,37,38)
InChIKeyWBPVJHJWNZWXCM-UHFFFAOYSA-N
MW584.69 g/mol
LogP6.13
Rot. Bonds11

About 2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid

2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 18671985) has the molecular formula C33H32N2O6S and a molecular weight of 584.69 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID18671985
Molecular FormulaC33H32N2O6S
Molecular Weight584.69 g/mol
Exact Mass584.20
IUPAC Name2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCOc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2OC)c(=O)c(C(=O)O)cn3Cc2ccccc2OC)cc1
InChIInChI=1S/C33H32N2O6S/c1-34(17-22-9-5-7-11-27(22)40-3)19-25-29-30(36)26(33(37)38)20-35(18-23-10-6-8-12-28(23)41-4)32(29)42-31(25)21-13-15-24(39-2)16-14-21/h5-16,20H,17-19H2,1-4H3,(H,37,38)
InChIKeyWBPVJHJWNZWXCM-UHFFFAOYSA-N
XLogP6.13
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one
CID 12052601
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
CID 11520077
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-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
CID 11635837
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]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
CID 11685956
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
CID 11527300
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
7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 18672000
(2R)-N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-3-hydroxy-2-methylpropanamide
CID 15542662
2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 61418111
1-[(2-methoxyphenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 22309095

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid (CID 18671985) is 2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid is COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2OC)c(=O)c(C(=O)O)cn3Cc2ccccc2OC)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is WBPVJHJWNZWXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6S/c1-34(17-22-9-5-7-11-27(22)40-3)19-25-29-30(36)26(33(37)38)20-35(18-23-10-6-8-12-28(23)41-4)32(29)42-31(25)21-13-15-24(39-2)16-14-21/h5-16,20H,17-19H2,1-4H3,(H,37,38).
What are the key properties of 2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 584.69 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 18671985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).