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

C20H19NO5S2 — CID 46907140

IUPAC3,4-bis(2-hydroxyethylsulfanyl)-1-(4-phenoxyphenyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H19NO5S2/c22-10-12-27-17-18(28-13-11-23)20(25)21(19(17)24)14-6-8-16(9-7-14)26-15-4-2-1-3-5-15/h1-9,22-23H,10-13H2
InChIKeyWCYCEFYMPNGQIB-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.01
Rot. Bonds9

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

3,4-bis(2-hydroxyethylsulfanyl)-1-(4-phenoxyphenyl)pyrrole-2,5-dione (PubChem CID 46907140) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-phenoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(2-hydroxyethylsulfanyl)-1-(4-phenoxyphenyl)pyrrole-2,5-dione
PubChem CID46907140
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Name3,4-bis(2-hydroxyethylsulfanyl)-1-(4-phenoxyphenyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H19NO5S2/c22-10-12-27-17-18(28-13-11-23)20(25)21(19(17)24)14-6-8-16(9-7-14)26-15-4-2-1-3-5-15/h1-9,22-23H,10-13H2
InChIKeyWCYCEFYMPNGQIB-UHFFFAOYSA-N
XLogP3.01
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.01
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 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-phenoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-phenoxyphenyl)pyrrole-2,5-dione (CID 46907140) is 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-phenoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-phenoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-phenoxyphenyl)pyrrole-2,5-dione is O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-phenoxyphenyl)pyrrole-2,5-dione?
The InChIKey is WCYCEFYMPNGQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c22-10-12-27-17-18(28-13-11-23)20(25)21(19(17)24)14-6-8-16(9-7-14)26-15-4-2-1-3-5-15/h1-9,22-23H,10-13H2.
What are the key properties of 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-phenoxyphenyl)pyrrole-2,5-dione?
3,4-bis(2-hydroxyethylsulfanyl)-1-(4-phenoxyphenyl)pyrrole-2,5-dione has a molecular weight of 417.51 g/mol, XLogP of 3.01, 9 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-phenoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 46907140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).