2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione

C22H20N4O5S — CID 153205008

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione
SMILESCCSc1ccc(C(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C22H20N4O5S/c1-2-32-19-10-6-15(24-25-19)17(27)8-4-12-3-5-13-14(11-12)22(31)26(21(13)30)16-7-9-18(28)23-20(16)29/h3,5-6,10-11,16H,2,4,7-9H2,1H3,(H,23,28,29)
InChIKeyWKQMVJSVYKVANP-UHFFFAOYSA-N
MW452.49 g/mol
LogP1.81
Rot. Bonds7

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione (PubChem CID 153205008) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione
PubChem CID153205008
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione
SMILESCCSc1ccc(C(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C22H20N4O5S/c1-2-32-19-10-6-15(24-25-19)17(27)8-4-12-3-5-13-14(11-12)22(31)26(21(13)30)16-7-9-18(28)23-20(16)29/h3,5-6,10-11,16H,2,4,7-9H2,1H3,(H,23,28,29)
InChIKeyWKQMVJSVYKVANP-UHFFFAOYSA-N
XLogP1.81
TPSA126.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione
CID 158125813
2-(2,6-dioxopiperidin-3-yl)-5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]isoindole-1,3-dione
CID 146914502
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]propanoic acid
CID 146485046
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl(methylidene)-λ4-sulfanyl]methyl]isoindole-1,3-dione
CID 177161217
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718
N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-4-methylpiperazine-1-carboxamide
CID 167810312
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]butanamide
CID 163906697
2-(2,6-dioxopiperidin-3-yl)-5-(2-phenylmethoxyethyl)isoindole-1,3-dione
CID 146411095
2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate
CID 161284436

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione (CID 153205008) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione is CCSc1ccc(C(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is WKQMVJSVYKVANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-2-32-19-10-6-15(24-25-19)17(27)8-4-12-3-5-13-14(11-12)22(31)26(21(13)30)16-7-9-18(28)23-20(16)29/h3,5-6,10-11,16H,2,4,7-9H2,1H3,(H,23,28,29).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 452.49 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 153205008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).