1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione

C21H21NO5S — CID 110567393

IUPAC1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccccc2OC)C(=O)N(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C21H21NO5S/c1-5-28-19-18(14-8-6-7-9-15(14)25-2)20(23)22(21(19)24)13-10-11-16(26-3)17(12-13)27-4/h6-12H,5H2,1-4H3
InChIKeyGESUJIOOUYAVRF-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.75
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione

1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110567393) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110567393
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccccc2OC)C(=O)N(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C21H21NO5S/c1-5-28-19-18(14-8-6-7-9-15(14)25-2)20(23)22(21(19)24)13-10-11-16(26-3)17(12-13)27-4/h6-12H,5H2,1-4H3
InChIKeyGESUJIOOUYAVRF-UHFFFAOYSA-N
XLogP3.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567109
1-[4-(diethylamino)phenyl]-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565310
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547802
3-ethylsulfanyl-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110567352
3-benzylsulfanyl-1-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566918
3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110564667
1-(3-chloro-4-methoxyphenyl)-3-(2,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110579440
1-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110567390
4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110565064
1-(3,4-dimethoxyphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567380
1-(3,4-dimethoxyphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561495
1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110560795

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110567393) is 1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione is CCSC1=C(c2ccccc2OC)C(=O)N(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is GESUJIOOUYAVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-5-28-19-18(14-8-6-7-9-15(14)25-2)20(23)22(21(19)24)13-10-11-16(26-3)17(12-13)27-4/h6-12H,5H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 399.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110567393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).