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

C16H19NO6S2 — CID 11560069

IUPAC1-(3,5-dimethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(SCCO)=C(SCCO)C2=O)c1
InChIInChI=1S/C16H19NO6S2/c1-22-11-7-10(8-12(9-11)23-2)17-15(20)13(24-5-3-18)14(16(17)21)25-6-4-19/h7-9,18-19H,3-6H2,1-2H3
InChIKeyJZCVXVMPKFKSDS-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.24
Rot. Bonds9

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

1-(3,5-dimethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 11560069) has the molecular formula C16H19NO6S2 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID11560069
Molecular FormulaC16H19NO6S2
Molecular Weight385.46 g/mol
Exact Mass385.07
IUPAC Name1-(3,5-dimethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(SCCO)=C(SCCO)C2=O)c1
InChIInChI=1S/C16H19NO6S2/c1-22-11-7-10(8-12(9-11)23-2)17-15(20)13(24-5-3-18)14(16(17)21)25-6-4-19/h7-9,18-19H,3-6H2,1-2H3
InChIKeyJZCVXVMPKFKSDS-UHFFFAOYSA-N
XLogP1.24
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3,5-dimethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 11560069) is 1-(3,5-dimethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is COc1cc(OC)cc(N2C(=O)C(SCCO)=C(SCCO)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is JZCVXVMPKFKSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S2/c1-22-11-7-10(8-12(9-11)23-2)17-15(20)13(24-5-3-18)14(16(17)21)25-6-4-19/h7-9,18-19H,3-6H2,1-2H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
1-(3,5-dimethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 385.46 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 11560069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).