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

C21H22N2O4S — CID 2980526

IUPAC2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2CC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C21H22N2O4S/c1-13-4-7-16(10-14(13)2)23-20(25)11-18(21(23)26)28-12-19(24)22-15-5-8-17(27-3)9-6-15/h4-10,18H,11-12H2,1-3H3,(H,22,24)
InChIKeyGXZILKGHAXOYRI-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.32
Rot. Bonds6

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

2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 2980526) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID2980526
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2CC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C21H22N2O4S/c1-13-4-7-16(10-14(13)2)23-20(25)11-18(21(23)26)28-12-19(24)22-15-5-8-17(27-3)9-6-15/h4-10,18H,11-12H2,1-3H3,(H,22,24)
InChIKeyGXZILKGHAXOYRI-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 2980526) is 2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSC2CC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is GXZILKGHAXOYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13-4-7-16(10-14(13)2)23-20(25)11-18(21(23)26)28-12-19(24)22-15-5-8-17(27-3)9-6-15/h4-10,18H,11-12H2,1-3H3,(H,22,24).
What are the key properties of 2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide 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 2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2980526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).