1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid

C27H28N2O6S — CID 138684573

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2C(=O)CC(Sc3ccc(C)cc3)(C(=O)O)C2c2ccnc(OC)c2)c(OC)c1
InChIInChI=1S/C27H28N2O6S/c1-17-5-9-21(10-6-17)36-27(26(31)32)15-24(30)29(25(27)18-11-12-28-23(13-18)35-4)16-19-7-8-20(33-2)14-22(19)34-3/h5-14,25H,15-16H2,1-4H3,(H,31,32)
InChIKeySJUQDQGVRDAICN-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.51
Rot. Bonds9

About 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid

1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 138684573) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID138684573
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2C(=O)CC(Sc3ccc(C)cc3)(C(=O)O)C2c2ccnc(OC)c2)c(OC)c1
InChIInChI=1S/C27H28N2O6S/c1-17-5-9-21(10-6-17)36-27(26(31)32)15-24(30)29(25(27)18-11-12-28-23(13-18)35-4)16-19-7-8-20(33-2)14-22(19)34-3/h5-14,25H,15-16H2,1-4H3,(H,31,32)
InChIKeySJUQDQGVRDAICN-UHFFFAOYSA-N
XLogP4.51
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 154598078
methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 167040600
methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 146786942
methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 138684861
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
(2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 24868841
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
4-(2-diazoacetyl)-1-[(2,4-dimethoxyphenyl)methyl]azetidin-2-one
CID 54501513
3-[(2,4-dimethoxyphenyl)methyl]-2-phenyl-1,3-thiazolidin-4-one
CID 3364684
(4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-3,4-dihydropyridin-2-one
CID 102049603
1-[(2,4-dimethoxyphenyl)methyl]-6-ethylpiperazine-2,5-dione
CID 64971367

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid (CID 138684573) is 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid is COc1ccc(CN2C(=O)CC(Sc3ccc(C)cc3)(C(=O)O)C2c2ccnc(OC)c2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is SJUQDQGVRDAICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-17-5-9-21(10-6-17)36-27(26(31)32)15-24(30)29(25(27)18-11-12-28-23(13-18)35-4)16-19-7-8-20(33-2)14-22(19)34-3/h5-14,25H,15-16H2,1-4H3,(H,31,32).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid?
1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 508.60 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138684573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).