N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide

C26H24FNO3S — CID 42164534

IUPACN-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NC[C@@H]1Cc2cc(C)cc(-c3cc(C(C)=O)ccc3F)c2O1
InChIInChI=1S/C26H24FNO3S/c1-15-10-18-12-19(14-28-26(30)20-6-4-5-7-24(20)32-3)31-25(18)22(11-15)21-13-17(16(2)29)8-9-23(21)27/h4-11,13,19H,12,14H2,1-3H3,(H,28,30)/t19-/m0/s1
InChIKeyKMEOHWLBZWSQCX-IBGZPJMESA-N
MW449.55 g/mol
LogP5.46
Rot. Bonds6

About N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide

N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide (PubChem CID 42164534) has the molecular formula C26H24FNO3S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide
PubChem CID42164534
Molecular FormulaC26H24FNO3S
Molecular Weight449.55 g/mol
Exact Mass449.15
IUPAC NameN-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NC[C@@H]1Cc2cc(C)cc(-c3cc(C(C)=O)ccc3F)c2O1
InChIInChI=1S/C26H24FNO3S/c1-15-10-18-12-19(14-28-26(30)20-6-4-5-7-24(20)32-3)31-25(18)22(11-15)21-13-17(16(2)29)8-9-23(21)27/h4-11,13,19H,12,14H2,1-3H3,(H,28,30)/t19-/m0/s1
InChIKeyKMEOHWLBZWSQCX-IBGZPJMESA-N
XLogP5.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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]-2,3,6-trifluorobenzamide
CID 45214747
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]-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]-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-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 26277920
N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide
CID 26278820
(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-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide (CID 42164534) is N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NC[C@@H]1Cc2cc(C)cc(-c3cc(C(C)=O)ccc3F)c2O1.
What is the InChIKey of N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide?
The InChIKey is KMEOHWLBZWSQCX-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24FNO3S/c1-15-10-18-12-19(14-28-26(30)20-6-4-5-7-24(20)32-3)31-25(18)22(11-15)21-13-17(16(2)29)8-9-23(21)27/h4-11,13,19H,12,14H2,1-3H3,(H,28,30)/t19-/m0/s1.
What are the key properties of N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide?
N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide has a molecular weight of 449.55 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 42164534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).