N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide

C20H17FN4O2S — CID 84602445

IUPACN-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
SMILESCC(C#N)(NC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12)C1CC1
InChIInChI=1S/C20H17FN4O2S/c1-20(10-22,13-4-5-13)25-16(26)8-27-18-17-15(9-28-19(17)24-11-23-18)12-2-6-14(21)7-3-12/h2-3,6-7,9,11,13H,4-5,8H2,1H3,(H,25,26)
InChIKeyWRJYNXUERMCXQG-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.68
Rot. Bonds6

About N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide

N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide (PubChem CID 84602445) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
PubChem CID84602445
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC NameN-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
SMILESCC(C#N)(NC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12)C1CC1
InChIInChI=1S/C20H17FN4O2S/c1-20(10-22,13-4-5-13)25-16(26)8-27-18-17-15(9-28-19(17)24-11-23-18)12-2-6-14(21)7-3-12/h2-3,6-7,9,11,13H,4-5,8H2,1H3,(H,25,26)
InChIKeyWRJYNXUERMCXQG-UHFFFAOYSA-N
XLogP3.68
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-N,N-dimethylacetamide
CID 2088075
N-ethyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2117377
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide
CID 2161555
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-N-(3-methoxyphenyl)acetamide
CID 2553837
2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)oxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3928251
N-(2,4-difluorophenyl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide
CID 2433431
N,N-dimethyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)oxyacetamide
CID 4880949
2-[5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2085254
2-[methyl-(2-thieno[2,3-d]pyrimidin-4-yloxyacetyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2529551
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-ethylphenoxy)acetohydrazide
CID 1735895
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-N-(thiophen-2-ylmethyl)acetamide
CID 2388600
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-methylacetamide
CID 2408452

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide?
The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide (CID 84602445) is N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide.
What is the SMILES notation for N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide?
The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide is CC(C#N)(NC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12)C1CC1.
What is the InChIKey of N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide?
The InChIKey is WRJYNXUERMCXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-20(10-22,13-4-5-13)25-16(26)8-27-18-17-15(9-28-19(17)24-11-23-18)12-2-6-14(21)7-3-12/h2-3,6-7,9,11,13H,4-5,8H2,1H3,(H,25,26).
What are the key properties of N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide?
N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide has a molecular weight of 396.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide is sourced from PubChem (CID 84602445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).