2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide

C21H23N3O3S — CID 86266333

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)NCCn3ccc(-c4ccsc4)n3)c2O1
InChIInChI=1S/C21H23N3O3S/c1-21(2)12-15-4-3-5-18(20(15)27-21)26-13-19(25)22-8-10-24-9-6-17(23-24)16-7-11-28-14-16/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H,22,25)
InChIKeyZVAZJTDECWCPFT-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.52
Rot. Bonds7

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide (PubChem CID 86266333) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide
PubChem CID86266333
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)NCCn3ccc(-c4ccsc4)n3)c2O1
InChIInChI=1S/C21H23N3O3S/c1-21(2)12-15-4-3-5-18(20(15)27-21)26-13-19(25)22-8-10-24-9-6-17(23-24)16-7-11-28-14-16/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H,22,25)
InChIKeyZVAZJTDECWCPFT-UHFFFAOYSA-N
XLogP3.52
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 45167099
2-((2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)-N-((1-methyl-1H-pyrrol-2-yl)methyl)-N-(thiophen-2-ylmethyl)acetamide
CID 49754189
2-((2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)acetamide
CID 71808042
2-(2-fluorophenoxy)-N-(2-(3-(thiophen-2-yl)-1H-pyrazol-1-yl)ethyl)acetamide
CID 71808125
2-(2-fluorophenoxy)-N-(2-(3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)acetamide
CID 86266357
2-((2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)-N-(2-(1-methyl-4-(thiophen-2-yl)-1H-imidazol-2-yl)ethyl)acetamide
CID 71797216
2-((2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)-N-((1-methyl-5-(pyridin-4-yl)-1H-pyrazol-3-yl)methyl)acetamide
CID 71797524
N-(2-(2-(1H-pyrazol-1-yl)thiazol-4-yl)ethyl)-2-((2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)acetamide
CID 71802163
2-((2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)-N-(2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)ethyl)acetamide
CID 71807949
N-(2-(3-(thiophen-2-yl)-1H-pyrazol-1-yl)ethyl)-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide
CID 71808132
7-methoxy-N-(2-(3-(thiophen-2-yl)-1H-pyrazol-1-yl)ethyl)benzofuran-2-carboxamide
CID 71808140
2-((2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)-N-(2-(3-(pyridin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethyl)acetamide
CID 72718489

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide (CID 86266333) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide is CC1(C)Cc2cccc(OCC(=O)NCCn3ccc(-c4ccsc4)n3)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide?
The InChIKey is ZVAZJTDECWCPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-21(2)12-15-4-3-5-18(20(15)27-21)26-13-19(25)22-8-10-24-9-6-17(23-24)16-7-11-28-14-16/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H,22,25).
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 86266333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).