3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione

C17H21NO5S2 — CID 11538214

IUPAC3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(N2C(=O)C(SCCO)=C(SCCO)C2=O)cc1
InChIInChI=1S/C17H21NO5S2/c1-2-9-23-13-5-3-12(4-6-13)18-16(21)14(24-10-7-19)15(17(18)22)25-11-8-20/h3-6,19-20H,2,7-11H2,1H3
InChIKeyUIJJCUSONZFFIJ-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.01
Rot. Bonds10

About 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione

3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 11538214) has the molecular formula C17H21NO5S2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID11538214
Molecular FormulaC17H21NO5S2
Molecular Weight383.49 g/mol
Exact Mass383.09
IUPAC Name3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(N2C(=O)C(SCCO)=C(SCCO)C2=O)cc1
InChIInChI=1S/C17H21NO5S2/c1-2-9-23-13-5-3-12(4-6-13)18-16(21)14(24-10-7-19)15(17(18)22)25-11-8-20/h3-6,19-20H,2,7-11H2,1H3
InChIKeyUIJJCUSONZFFIJ-UHFFFAOYSA-N
XLogP2.01
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577324
3-ethylsulfanyl-1-(4-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577594
1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577432
3-(2-hydroxyethylsulfanyl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110551943
1-(2,5-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577795
4-[3-ethylsulfanyl-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577700
1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577075
1-(4-ethylphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577419
1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577013
1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557456

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione (CID 11538214) is 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(N2C(=O)C(SCCO)=C(SCCO)C2=O)cc1.
What is the InChIKey of 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is UIJJCUSONZFFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S2/c1-2-9-23-13-5-3-12(4-6-13)18-16(21)14(24-10-7-19)15(17(18)22)25-11-8-20/h3-6,19-20H,2,7-11H2,1H3.
What are the key properties of 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione?
3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 383.49 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 11538214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).