N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide

C21H20FN3O3S — CID 42375955

IUPACN-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)Cn2ccc(C)n2)C3)s1
InChIInChI=1S/C21H20FN3O3S/c1-12-5-6-25(24-12)11-20(27)23-10-16-8-14-7-15(22)9-17(21(14)28-16)19-4-3-18(29-19)13(2)26/h3-7,9,16H,8,10-11H2,1-2H3,(H,23,27)/t16-/m1/s1
InChIKeySCJAIKXOEGYYGC-MRXNPFEDSA-N
MW413.47 g/mol
LogP3.38
Rot. Bonds6

About N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide

N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide (PubChem CID 42375955) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
PubChem CID42375955
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC NameN-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)Cn2ccc(C)n2)C3)s1
InChIInChI=1S/C21H20FN3O3S/c1-12-5-6-25(24-12)11-20(27)23-10-16-8-14-7-15(22)9-17(21(14)28-16)19-4-3-18(29-19)13(2)26/h3-7,9,16H,8,10-11H2,1-2H3,(H,23,27)/t16-/m1/s1
InChIKeySCJAIKXOEGYYGC-MRXNPFEDSA-N
XLogP3.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-(2-(benzofuran-5-ylmethylamino)ethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 44418197
(E)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
CID 45209293
[3-(2,3-Dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone
CID 2821373
N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
CID 45166714
N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
CID 45167039
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
CID 45167495
N-{(1Z)-3-[(furan-2-ylmethyl)amino]-3-oxo-1-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl}benzamide
CID 5733807
N-{[7-fluoro-5-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
CID 45171987
5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide
CID 45173355
N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-2-pyrazinecarboxamide
CID 45189611
N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 45190625
N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
CID 45191670

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide (CID 42375955) is N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide is CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)Cn2ccc(C)n2)C3)s1.
What is the InChIKey of N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide?
The InChIKey is SCJAIKXOEGYYGC-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-12-5-6-25(24-12)11-20(27)23-10-16-8-14-7-15(22)9-17(21(14)28-16)19-4-3-18(29-19)13(2)26/h3-7,9,16H,8,10-11H2,1-2H3,(H,23,27)/t16-/m1/s1.
What are the key properties of N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide?
N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide has a molecular weight of 413.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 42375955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).