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

C15H17NO5S2 — CID 11717361

IUPAC3,4-bis(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(SCCO)=C(SCCO)C2=O)cc1
InChIInChI=1S/C15H17NO5S2/c1-21-11-4-2-10(3-5-11)16-14(19)12(22-8-6-17)13(15(16)20)23-9-7-18/h2-5,17-18H,6-9H2,1H3
InChIKeyMSZTWHOBPYWKCD-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.23
Rot. Bonds8

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

3,4-bis(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 11717361) has the molecular formula C15H17NO5S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID11717361
Molecular FormulaC15H17NO5S2
Molecular Weight355.44 g/mol
Exact Mass355.05
IUPAC Name3,4-bis(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(SCCO)=C(SCCO)C2=O)cc1
InChIInChI=1S/C15H17NO5S2/c1-21-11-4-2-10(3-5-11)16-14(19)12(22-8-6-17)13(15(16)20)23-9-7-18/h2-5,17-18H,6-9H2,1H3
InChIKeyMSZTWHOBPYWKCD-UHFFFAOYSA-N
XLogP1.23
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.23
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-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione (CID 11717361) is 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C(SCCO)=C(SCCO)C2=O)cc1.
What is the InChIKey of 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is MSZTWHOBPYWKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S2/c1-21-11-4-2-10(3-5-11)16-14(19)12(22-8-6-17)13(15(16)20)23-9-7-18/h2-5,17-18H,6-9H2,1H3.
What are the key properties of 3,4-bis(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
3,4-bis(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 355.44 g/mol, XLogP of 1.23, 8 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-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 11717361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).