N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide

C20H18FN5O3S — CID 45180127

IUPACN-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESCOc1ccc(-c2cc(F)cc3c2OC(CNC(=O)CSc2ncccn2)C3)nn1
InChIInChI=1S/C20H18FN5O3S/c1-28-18-4-3-16(25-26-18)15-9-13(21)7-12-8-14(29-19(12)15)10-24-17(27)11-30-20-22-5-2-6-23-20/h2-7,9,14H,8,10-11H2,1H3,(H,24,27)
InChIKeyFADCBGGTRWCOPE-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.29
Rot. Bonds7

About N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide

N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 45180127) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID45180127
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC NameN-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESCOc1ccc(-c2cc(F)cc3c2OC(CNC(=O)CSc2ncccn2)C3)nn1
InChIInChI=1S/C20H18FN5O3S/c1-28-18-4-3-16(25-26-18)15-9-13(21)7-12-8-14(29-19(12)15)10-24-17(27)11-30-20-22-5-2-6-23-20/h2-7,9,14H,8,10-11H2,1H3,(H,24,27)
InChIKeyFADCBGGTRWCOPE-UHFFFAOYSA-N
XLogP2.29
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-chlorophenyl)-N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 45176718
(E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 26275004
3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42168889
2-(4-fluorophenyl)-N-[[(2R)-5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26276594
2-cyclohexyl-N-[[(2S)-7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42370379
N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45168534
2-(1,3-benzodioxol-5-yl)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45174775
N-[[(2S)-7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 42321882
2-(2,3-difluorophenyl)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45178081
N-[[(2R)-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 42341452
N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 26348837
N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 45242280

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide (CID 45180127) is N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide is COc1ccc(-c2cc(F)cc3c2OC(CNC(=O)CSc2ncccn2)C3)nn1.
What is the InChIKey of N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is FADCBGGTRWCOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c1-28-18-4-3-16(25-26-18)15-9-13(21)7-12-8-14(29-19(12)15)10-24-17(27)11-30-20-22-5-2-6-23-20/h2-7,9,14H,8,10-11H2,1H3,(H,24,27).
What are the key properties of N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 427.46 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 45180127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).