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

C21H22N2O4S — CID 2237156

IUPAC2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CS[C@@H]2CC(=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)/t18-/m1/s1
InChIKeyGXZILKGHAXOYRI-GOSISDBHSA-N
MW398.48 g/mol
LogP3.32
Rot. Bonds6

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

2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 2237156) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID2237156
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CS[C@@H]2CC(=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)/t18-/m1/s1
InChIKeyGXZILKGHAXOYRI-GOSISDBHSA-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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Related Compounds

N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2964679
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
N-(4-bromophenyl)-2-[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1365004
N-(4-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860
N-(2-methoxyphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 66489073
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964691
2-[(3R)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 92693938
2-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 2234440
2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964678
dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 4859519
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1243819

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 2237156) is 2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CS[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of 2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is GXZILKGHAXOYRI-GOSISDBHSA-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)/t18-/m1/s1.
What are the key properties of 2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[(3R)-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-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2237156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).