N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide

C22H19FN2O4S — CID 45166340

IUPACN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCC1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1
InChIInChI=1S/C22H19FN2O4S/c1-12(26)18-5-6-19(30-18)17-10-14(23)8-13-9-15(29-20(13)17)11-25-21(27)16-4-3-7-24-22(16)28-2/h3-8,10,15H,9,11H2,1-2H3,(H,25,27)
InChIKeyGECKCHASEMIRBN-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.89
Rot. Bonds6

About N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide

N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide (PubChem CID 45166340) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide
PubChem CID45166340
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCC1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1
InChIInChI=1S/C22H19FN2O4S/c1-12(26)18-5-6-19(30-18)17-10-14(23)8-13-9-15(29-20(13)17)11-25-21(27)16-4-3-7-24-22(16)28-2/h3-8,10,15H,9,11H2,1-2H3,(H,25,27)
InChIKeyGECKCHASEMIRBN-UHFFFAOYSA-N
XLogP3.89
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide (CID 45166340) is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide is COc1ncccc1C(=O)NCC1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1.
What is the InChIKey of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is GECKCHASEMIRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-12(26)18-5-6-19(30-18)17-10-14(23)8-13-9-15(29-20(13)17)11-25-21(27)16-4-3-7-24-22(16)28-2/h3-8,10,15H,9,11H2,1-2H3,(H,25,27).
What are the key properties of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide?
N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 45166340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).