N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide

C23H22FN3O2S — CID 45192944

IUPACN-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCC1Cc2cc(-c3nc(C)cnc3C)cc(F)c2O1
InChIInChI=1S/C23H22FN3O2S/c1-13-11-25-14(2)21(27-13)15-8-16-9-17(29-22(16)19(24)10-15)12-26-23(28)18-6-4-5-7-20(18)30-3/h4-8,10-11,17H,9,12H2,1-3H3,(H,26,28)
InChIKeyAUUASFNWIBFZPQ-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.35
Rot. Bonds5

About N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide

N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide (PubChem CID 45192944) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide
PubChem CID45192944
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC NameN-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCC1Cc2cc(-c3nc(C)cnc3C)cc(F)c2O1
InChIInChI=1S/C23H22FN3O2S/c1-13-11-25-14(2)21(27-13)15-8-16-9-17(29-22(16)19(24)10-15)12-26-23(28)18-6-4-5-7-20(18)30-3/h4-8,10-11,17H,9,12H2,1-3H3,(H,26,28)
InChIKeyAUUASFNWIBFZPQ-UHFFFAOYSA-N
XLogP4.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide (CID 45192944) is N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCC1Cc2cc(-c3nc(C)cnc3C)cc(F)c2O1.
What is the InChIKey of N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide?
The InChIKey is AUUASFNWIBFZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-13-11-25-14(2)21(27-13)15-8-16-9-17(29-22(16)19(24)10-15)12-26-23(28)18-6-4-5-7-20(18)30-3/h4-8,10-11,17H,9,12H2,1-3H3,(H,26,28).
What are the key properties of N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide?
N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide has a molecular weight of 423.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 45192944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).