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

C16H19NO5S2 — CID 11682174

IUPAC1-(4-ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(SCCO)=C(SCCO)C2=O)cc1
InChIInChI=1S/C16H19NO5S2/c1-2-22-12-5-3-11(4-6-12)17-15(20)13(23-9-7-18)14(16(17)21)24-10-8-19/h3-6,18-19H,2,7-10H2,1H3
InChIKeyNLIOUNKCSVGOFD-UHFFFAOYSA-N
MW369.46 g/mol
LogP1.62
Rot. Bonds9

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

1-(4-ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 11682174) has the molecular formula C16H19NO5S2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID11682174
Molecular FormulaC16H19NO5S2
Molecular Weight369.46 g/mol
Exact Mass369.07
IUPAC Name1-(4-ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(SCCO)=C(SCCO)C2=O)cc1
InChIInChI=1S/C16H19NO5S2/c1-2-22-12-5-3-11(4-6-12)17-15(20)13(23-9-7-18)14(16(17)21)24-10-8-19/h3-6,18-19H,2,7-10H2,1H3
InChIKeyNLIOUNKCSVGOFD-UHFFFAOYSA-N
XLogP1.62
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 11682174) is 1-(4-ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(SCCO)=C(SCCO)C2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is NLIOUNKCSVGOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S2/c1-2-22-12-5-3-11(4-6-12)17-15(20)13(23-9-7-18)14(16(17)21)24-10-8-19/h3-6,18-19H,2,7-10H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
1-(4-ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 369.46 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 11682174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).