N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide

C21H23NO3S — CID 45204492

IUPACN-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCC1Cc2cc(-c3ccccc3C(C)=O)ccc2O1
InChIInChI=1S/C21H23NO3S/c1-14(23)18-5-3-4-6-19(18)15-7-8-20-16(11-15)12-17(25-20)13-22-21(24)9-10-26-2/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,22,24)
InChIKeyXMGRPEBJIUXBFR-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.73
Rot. Bonds7

About N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide

N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide (PubChem CID 45204492) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
PubChem CID45204492
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC NameN-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCC1Cc2cc(-c3ccccc3C(C)=O)ccc2O1
InChIInChI=1S/C21H23NO3S/c1-14(23)18-5-3-4-6-19(18)15-7-8-20-16(11-15)12-17(25-20)13-22-21(24)9-10-26-2/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,22,24)
InChIKeyXMGRPEBJIUXBFR-UHFFFAOYSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpropanamide
CID 26343807
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylpentanamide
CID 45172673
N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide
CID 42424370
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide
CID 42417778
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-fluorobenzamide
CID 42406034
(2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42169368
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide
CID 42345096
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridine-2-carboxamide
CID 126465751
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclohexene-1-carboxamide
CID 26278177
1-[2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]ethanone
CID 118759914
(3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42449760
(3R)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42449762

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide (CID 45204492) is N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide is CSCCC(=O)NCC1Cc2cc(-c3ccccc3C(C)=O)ccc2O1.
What is the InChIKey of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide?
The InChIKey is XMGRPEBJIUXBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-14(23)18-5-3-4-6-19(18)15-7-8-20-16(11-15)12-17(25-20)13-22-21(24)9-10-26-2/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,22,24).
What are the key properties of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide?
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide has a molecular weight of 369.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 45204492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).