1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione

C20H21N3O10S2 — CID 159519494

IUPAC1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione
SMILESC=CS(=O)(=O)C=C.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1CCS(=O)(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H12N2O6S.C4H3NO2.C4H6O2S/c15-9-1-2-10(16)13(9)5-7-21(19,20)8-6-14-11(17)3-4-12(14)18;6-3-1-2-4(7)5-3;1-3-7(5,6)4-2/h1-4H,5-8H2;1-2H,(H,5,6,7);3-4H,1-2H2
InChIKeyMBPXTZYFBDSALU-UHFFFAOYSA-N
MW527.53 g/mol
LogP-1.86
Rot. Bonds8

About 1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione

1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione (PubChem CID 159519494) has the molecular formula C20H21N3O10S2 and a molecular weight of 527.53 g/mol. Its IUPAC name is 1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione
PubChem CID159519494
Molecular FormulaC20H21N3O10S2
Molecular Weight527.53 g/mol
Exact Mass527.07
IUPAC Name1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione
SMILESC=CS(=O)(=O)C=C.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1CCS(=O)(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H12N2O6S.C4H3NO2.C4H6O2S/c15-9-1-2-10(16)13(9)5-7-21(19,20)8-6-14-11(17)3-4-12(14)18;6-3-1-2-4(7)5-3;1-3-7(5,6)4-2/h1-4H,5-8H2;1-2H,(H,5,6,7);3-4H,1-2H2
InChIKeyMBPXTZYFBDSALU-UHFFFAOYSA-N
XLogP-1.86
TPSA189.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 5-1.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione?
The IUPAC name of 1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione (CID 159519494) is 1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione?
The canonical SMILES for 1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione is C=CS(=O)(=O)C=C.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1CCS(=O)(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione?
The InChIKey is MBPXTZYFBDSALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S.C4H3NO2.C4H6O2S/c15-9-1-2-10(16)13(9)5-7-21(19,20)8-6-14-11(17)3-4-12(14)18;6-3-1-2-4(7)5-3;1-3-7(5,6)4-2/h1-4H,5-8H2;1-2H,(H,5,6,7);3-4H,1-2H2.
What are the key properties of 1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione?
1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione has a molecular weight of 527.53 g/mol, XLogP of -1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,5-dioxopyrrol-1-yl)ethylsulfonyl]ethyl]pyrrole-2,5-dione;1-ethenylsulfonylethene;pyrrole-2,5-dione is sourced from PubChem (CID 159519494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).