4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione

C16H17NO4S2 — CID 102133949

IUPAC4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione
SMILESCCSC(SCC)=C1C(=O)C(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C16H17NO4S2/c1-4-22-16(23-5-2)12-13(18)15(20)17(14(12)19)10-6-8-11(21-3)9-7-10/h6-9H,4-5H2,1-3H3
InChIKeyFWBHEJGUUOOUPS-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.86
Rot. Bonds6

About 4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione

4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione (PubChem CID 102133949) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione.

Molecular Properties

Compound Name4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione
PubChem CID102133949
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Name4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione
SMILESCCSC(SCC)=C1C(=O)C(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C16H17NO4S2/c1-4-22-16(23-5-2)12-13(18)15(20)17(14(12)19)10-6-8-11(21-3)9-7-10/h6-9H,4-5H2,1-3H3
InChIKeyFWBHEJGUUOOUPS-UHFFFAOYSA-N
XLogP2.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione
CID 102049174
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 44537911
4-amino-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 3092594
(4R)-4-ethylsulfanyl-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 15421450
6-[4-[4-[2,3-bis(4-methoxyphenyl)-5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl]phenyl]phenyl]-2,3-bis(4-methoxyphenyl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 100925756
3-hydroxy-4-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110580996
4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 45481822
1-(3,5-dimethoxyphenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555638
2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 8597411
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843

Frequently Asked Questions

What is the IUPAC name of 4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione?
The IUPAC name of 4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione (CID 102133949) is 4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione.
What is the SMILES notation for 4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione?
The canonical SMILES for 4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione is CCSC(SCC)=C1C(=O)C(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of 4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione?
The InChIKey is FWBHEJGUUOOUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-4-22-16(23-5-2)12-13(18)15(20)17(14(12)19)10-6-8-11(21-3)9-7-10/h6-9H,4-5H2,1-3H3.
What are the key properties of 4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione?
4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione has a molecular weight of 351.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione is sourced from PubChem (CID 102133949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).