[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C23H17N3O5S2 — CID 42984029

IUPAC[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C23H17N3O5S2/c27-20(13-31-21(28)12-25-22(29)14-5-1-2-6-15(14)23(25)30)26-17(19-8-4-10-33-19)11-16(24-26)18-7-3-9-32-18/h1-10,17H,11-13H2
InChIKeyYGMFWAAUGIFHKG-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.33
Rot. Bonds6

About [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 42984029) has the molecular formula C23H17N3O5S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID42984029
Molecular FormulaC23H17N3O5S2
Molecular Weight479.54 g/mol
Exact Mass479.06
IUPAC Name[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C23H17N3O5S2/c27-20(13-31-21(28)12-25-22(29)14-5-1-2-6-15(14)23(25)30)26-17(19-8-4-10-33-19)11-16(24-26)18-7-3-9-32-18/h1-10,17H,11-13H2
InChIKeyYGMFWAAUGIFHKG-UHFFFAOYSA-N
XLogP3.33
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 42984142
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 16524127
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate
CID 55322872
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16502968
1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 40881867
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 42984105
[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554159
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 42984143
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile
CID 9391026
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 42984190

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 42984029) is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1N=C(c2cccs2)CC1c1cccs1.
What is the InChIKey of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is YGMFWAAUGIFHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5S2/c27-20(13-31-21(28)12-25-22(29)14-5-1-2-6-15(14)23(25)30)26-17(19-8-4-10-33-19)11-16(24-26)18-7-3-9-32-18/h1-10,17H,11-13H2.
What are the key properties of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 479.54 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 42984029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).