N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide

C21H22N2O4S — CID 2964679

IUPACN-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESCOc1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C21H22N2O4S/c1-13-4-5-15(10-14(13)2)22-19(24)12-28-18-11-20(25)23(21(18)26)16-6-8-17(27-3)9-7-16/h4-10,18H,11-12H2,1-3H3,(H,22,24)
InChIKeyXHXRRMJXOYBMIT-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.32
Rot. Bonds6

About N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide

N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (PubChem CID 2964679) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
PubChem CID2964679
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESCOc1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C21H22N2O4S/c1-13-4-5-15(10-14(13)2)22-19(24)12-28-18-11-20(25)23(21(18)26)16-6-8-17(27-3)9-7-16/h4-10,18H,11-12H2,1-3H3,(H,22,24)
InChIKeyXHXRRMJXOYBMIT-UHFFFAOYSA-N
XLogP3.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide 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

2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2237156
2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1299581
N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 3967367
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964691
N-(2-methoxyphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 66489073
N-(4-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860
2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964678
N-(3-chloro-4-methoxyphenyl)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 1243830
N-(4-bromophenyl)-2-[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1365004
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 1300027
2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 2827692
N-(3-methoxyphenyl)-3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 2982376

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (CID 2964679) is N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is COc1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The InChIKey is XHXRRMJXOYBMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13-4-5-15(10-14(13)2)22-19(24)12-28-18-11-20(25)23(21(18)26)16-6-8-17(27-3)9-7-16/h4-10,18H,11-12H2,1-3H3,(H,22,24).
What are the key properties of N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide has a molecular weight of 398.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is sourced from PubChem (CID 2964679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).