[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate

C20H18N2O4S2 — CID 55322872

IUPAC[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate
SMILESO=C(CCc1ccco1)OCC(=O)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C20H18N2O4S2/c23-19(13-26-20(24)8-7-14-4-1-9-25-14)22-16(18-6-3-11-28-18)12-15(21-22)17-5-2-10-27-17/h1-6,9-11,16H,7-8,12-13H2
InChIKeyWUBWDJZEBUEYMN-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.26
Rot. Bonds7

About [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate (PubChem CID 55322872) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate.

Molecular Properties

Compound Name[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate
PubChem CID55322872
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC Name[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate
SMILESO=C(CCc1ccco1)OCC(=O)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C20H18N2O4S2/c23-19(13-26-20(24)8-7-14-4-1-9-25-14)22-16(18-6-3-11-28-18)12-15(21-22)17-5-2-10-27-17/h1-6,9-11,16H,7-8,12-13H2
InChIKeyWUBWDJZEBUEYMN-UHFFFAOYSA-N
XLogP4.26
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 42984105
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[furan-2-ylmethyl(methyl)amino]ethanone
CID 51171797
[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] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 42984029
[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-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-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 78761684
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 55375366
[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
[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548521

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate?
The IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate (CID 55322872) is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate.
What is the SMILES notation for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate?
The canonical SMILES for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate is O=C(CCc1ccco1)OCC(=O)N1N=C(c2cccs2)CC1c1cccs1.
What is the InChIKey of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate?
The InChIKey is WUBWDJZEBUEYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c23-19(13-26-20(24)8-7-14-4-1-9-25-14)22-16(18-6-3-11-28-18)12-15(21-22)17-5-2-10-27-17/h1-6,9-11,16H,7-8,12-13H2.
What are the key properties of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate?
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-(furan-2-yl)propanoate has a molecular weight of 414.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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] 3-(furan-2-yl)propanoate is sourced from PubChem (CID 55322872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).