N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide

C24H22FNO3S — CID 26277920

IUPACN-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
SMILESCC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)Cc2ccsc2)C3)c1
InChIInChI=1S/C24H22FNO3S/c1-14-7-18-10-19(12-26-23(28)9-16-5-6-30-13-16)29-24(18)21(8-14)20-11-17(15(2)27)3-4-22(20)25/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,26,28)/t19-/m1/s1
InChIKeyMLKKUSBXMDAQTA-LJQANCHMSA-N
MW423.51 g/mol
LogP4.73
Rot. Bonds6

About N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide

N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide (PubChem CID 26277920) has the molecular formula C24H22FNO3S and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
PubChem CID26277920
Molecular FormulaC24H22FNO3S
Molecular Weight423.51 g/mol
Exact Mass423.13
IUPAC NameN-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
SMILESCC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)Cc2ccsc2)C3)c1
InChIInChI=1S/C24H22FNO3S/c1-14-7-18-10-19(12-26-23(28)9-16-5-6-30-13-16)29-24(18)21(8-14)20-11-17(15(2)27)3-4-22(20)25/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,26,28)/t19-/m1/s1
InChIKeyMLKKUSBXMDAQTA-LJQANCHMSA-N
XLogP4.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide
CID 42430380
N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide
CID 42430381
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide
CID 45214747
N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-fluorobenzamide
CID 26348720
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 45181249
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45220704
N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 42452171
N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide
CID 26278820
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 135914434
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-thiazole-5-carboxamide
CID 45214650
N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide
CID 42164534
(E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide
CID 45172635

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide (CID 26277920) is N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide is CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)Cc2ccsc2)C3)c1.
What is the InChIKey of N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide?
The InChIKey is MLKKUSBXMDAQTA-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22FNO3S/c1-14-7-18-10-19(12-26-23(28)9-16-5-6-30-13-16)29-24(18)21(8-14)20-11-17(15(2)27)3-4-22(20)25/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,26,28)/t19-/m1/s1.
What are the key properties of N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide?
N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide has a molecular weight of 423.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 26277920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).