N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide

C21H20FN3O2S — CID 45171979

IUPACN-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
SMILESCc1cnc(C)c(-c2ccc(F)c3c2OC(CNC(=O)Cc2ccsc2)C3)n1
InChIInChI=1S/C21H20FN3O2S/c1-12-9-23-13(2)20(25-12)16-3-4-18(22)17-8-15(27-21(16)17)10-24-19(26)7-14-5-6-28-11-14/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,24,26)
InChIKeyBIEADKHMOTUARZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.62
Rot. Bonds5

About N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide

N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide (PubChem CID 45171979) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
PubChem CID45171979
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC NameN-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
SMILESCc1cnc(C)c(-c2ccc(F)c3c2OC(CNC(=O)Cc2ccsc2)C3)n1
InChIInChI=1S/C21H20FN3O2S/c1-12-9-23-13(2)20(25-12)16-3-4-18(22)17-8-15(27-21(16)17)10-24-19(26)7-14-5-6-28-11-14/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,24,26)
InChIKeyBIEADKHMOTUARZ-UHFFFAOYSA-N
XLogP3.62
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide
CID 42398609
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]furan-3-carboxamide
CID 45186965
N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1H-indol-3-yl)acetamide
CID 42325093
N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dimethylbenzamide
CID 42340372
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 45181356
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 45175604
N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide
CID 42163589
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 45169014
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide
CID 45186163
N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 42189849
2-(3-chlorophenyl)-N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42317627
N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 26277920

Frequently Asked Questions

What is the IUPAC name of N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide (CID 45171979) is N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide is Cc1cnc(C)c(-c2ccc(F)c3c2OC(CNC(=O)Cc2ccsc2)C3)n1.
What is the InChIKey of N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide?
The InChIKey is BIEADKHMOTUARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-12-9-23-13(2)20(25-12)16-3-4-18(22)17-8-15(27-21(16)17)10-24-19(26)7-14-5-6-28-11-14/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,24,26).
What are the key properties of N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide?
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide has a molecular weight of 397.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 45171979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).