3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione

C17H19NO3S2 — CID 102049174

IUPAC3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione
SMILESCCSC(SCC)=C1C(=O)C=CN(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C17H19NO3S2/c1-4-22-17(23-5-2)15-14(19)10-11-18(16(15)20)12-6-8-13(21-3)9-7-12/h6-11H,4-5H2,1-3H3
InChIKeyPTWPGVWYTXMVNK-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.84
Rot. Bonds6

About 3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione

3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione (PubChem CID 102049174) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione.

Molecular Properties

Compound Name3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione
PubChem CID102049174
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione
SMILESCCSC(SCC)=C1C(=O)C=CN(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C17H19NO3S2/c1-4-22-17(23-5-2)15-14(19)10-11-18(16(15)20)12-6-8-13(21-3)9-7-12/h6-11H,4-5H2,1-3H3
InChIKeyPTWPGVWYTXMVNK-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3,5-trione
CID 102133949
(4R)-4-ethylsulfanyl-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 15421450
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
3-(dihydroxymethylidene)-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 86326055
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
1-(3,5-dimethoxyphenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555638
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
5-methoxy-1-(4-methoxyphenyl)-4-propanoyl-2,3-dihydropyridin-6-one
CID 10732167
2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 44537911
2-[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-1-yl]acetonitrile
CID 11231262
(1R,8R,9S,13R)-1-ethylsulfanyl-11-(4-methoxyphenyl)-14-methyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 35580659
3-(4-methoxyphenyl)-4,4-dipropyl-1,3,5-triaza-4-boranuidabicyclo[4.4.0]deca-5,7,9-trien-2-one
CID 99977527

Frequently Asked Questions

What is the IUPAC name of 3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione?
The IUPAC name of 3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione (CID 102049174) is 3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione.
What is the SMILES notation for 3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione?
The canonical SMILES for 3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione is CCSC(SCC)=C1C(=O)C=CN(c2ccc(OC)cc2)C1=O.
What is the InChIKey of 3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione?
The InChIKey is PTWPGVWYTXMVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-4-22-17(23-5-2)15-14(19)10-11-18(16(15)20)12-6-8-13(21-3)9-7-12/h6-11H,4-5H2,1-3H3.
What are the key properties of 3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione?
3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione has a molecular weight of 349.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(ethylsulfanyl)methylidene]-1-(4-methoxyphenyl)pyridine-2,4-dione is sourced from PubChem (CID 102049174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).