1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione

C20H19NO4S — CID 110558515

IUPAC1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(SCCO)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C20H19NO4S/c1-2-25-16-10-6-9-15(13-16)21-19(23)17(14-7-4-3-5-8-14)18(20(21)24)26-12-11-22/h3-10,13,22H,2,11-12H2,1H3
InChIKeyOQXBLFDRMLYRGJ-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.10
Rot. Bonds7

About 1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione

1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110558515) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
PubChem CID110558515
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(SCCO)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C20H19NO4S/c1-2-25-16-10-6-9-15(13-16)21-19(23)17(14-7-4-3-5-8-14)18(20(21)24)26-12-11-22/h3-10,13,22H,2,11-12H2,1H3
InChIKeyOQXBLFDRMLYRGJ-UHFFFAOYSA-N
XLogP3.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.10
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

3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555671
1-(3-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571660
3-(4-chlorophenyl)sulfanyl-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110558510
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547978
4-[3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548006
1-(3-chlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557644
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110563806
3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110542901
3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551824
3-(2-hydroxyethylsulfanyl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110551943
3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110570938
1-(3-ethoxyphenyl)-3-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110558487

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione (CID 110558515) is 1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione is CCOc1cccc(N2C(=O)C(SCCO)=C(c3ccccc3)C2=O)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is OQXBLFDRMLYRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-2-25-16-10-6-9-15(13-16)21-19(23)17(14-7-4-3-5-8-14)18(20(21)24)26-12-11-22/h3-10,13,22H,2,11-12H2,1H3.
What are the key properties of 1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione?
1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 369.44 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110558515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).