3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione

C13H13NO3S — CID 15524923

IUPAC3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SC)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C13H13NO3S/c1-14-12(15)10(11(18-3)13(14)16)8-4-6-9(17-2)7-5-8/h4-7H,1-3H3
InChIKeyZXWJZGDIIQIYIX-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.77
Rot. Bonds3

About 3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione

3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione (PubChem CID 15524923) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione
PubChem CID15524923
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SC)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C13H13NO3S/c1-14-12(15)10(11(18-3)13(14)16)8-4-6-9(17-2)7-5-8/h4-7H,1-3H3
InChIKeyZXWJZGDIIQIYIX-UHFFFAOYSA-N
XLogP1.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
CID 46185200
3-(4-methoxyphenyl)-1-methyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110556345
3-(4-methoxyphenyl)-1-methyl-4-morpholin-4-ylpyrrole-2,5-dione
CID 110556352
2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one
CID 169084166
3-ethylsulfanyl-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110555883
1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110551306
1-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110556427
1-(3,5-dimethoxyphenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555638
1-hexyl-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110556781
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556227
3-hydroxy-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110580912
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110556466

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione (CID 15524923) is 3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione is COc1ccc(C2=C(SC)C(=O)N(C)C2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione?
The InChIKey is ZXWJZGDIIQIYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-14-12(15)10(11(18-3)13(14)16)8-4-6-9(17-2)7-5-8/h4-7H,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione?
3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione has a molecular weight of 263.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-methyl-4-methylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 15524923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).