ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate

C21H20N2O5S — CID 42987347

IUPACethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N1N=C(c2cc3ccccc3o2)CC1c1ccco1
InChIInChI=1S/C21H20N2O5S/c1-2-26-21(25)13-29-12-20(24)23-16(18-8-5-9-27-18)11-15(22-23)19-10-14-6-3-4-7-17(14)28-19/h3-10,16H,2,11-13H2,1H3
InChIKeySHADYLJZQAXYGK-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.00
Rot. Bonds7

About ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate (PubChem CID 42987347) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
PubChem CID42987347
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Nameethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N1N=C(c2cc3ccccc3o2)CC1c1ccco1
InChIInChI=1S/C21H20N2O5S/c1-2-26-21(25)13-29-12-20(24)23-16(18-8-5-9-27-18)11-15(22-23)19-10-14-6-3-4-7-17(14)28-19/h3-10,16H,2,11-13H2,1H3
InChIKeySHADYLJZQAXYGK-UHFFFAOYSA-N
XLogP4.00
TPSA85.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
CID 7128485
ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 8604632
1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 9268026
1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone
CID 8903888
1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 55472707
1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-methylpyrrolidin-1-yl)ethanone
CID 86877725
3-[2-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 40862569
3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 40862572
1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 46677047
1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone
CID 43040940
7-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 56521219
2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 45353425

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate (CID 42987347) is ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)N1N=C(c2cc3ccccc3o2)CC1c1ccco1.
What is the InChIKey of ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
The InChIKey is SHADYLJZQAXYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-2-26-21(25)13-29-12-20(24)23-16(18-8-5-9-27-18)11-15(22-23)19-10-14-6-3-4-7-17(14)28-19/h3-10,16H,2,11-13H2,1H3.
What are the key properties of ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate has a molecular weight of 412.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 42987347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).