2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide

C19H18F3NO3S — CID 45218019

IUPAC2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
SMILESCSCC(=O)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1
InChIInChI=1S/C19H18F3NO3S/c1-27-11-18(24)23-10-16-9-14-7-13(5-6-17(14)25-16)12-3-2-4-15(8-12)26-19(20,21)22/h2-8,16H,9-11H2,1H3,(H,23,24)
InChIKeyBQAAPMPVKFXJNQ-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.03
Rot. Bonds6

About 2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide

2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide (PubChem CID 45218019) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
PubChem CID45218019
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Name2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
SMILESCSCC(=O)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1
InChIInChI=1S/C19H18F3NO3S/c1-27-11-18(24)23-10-16-9-14-7-13(5-6-17(14)25-16)12-3-2-4-15(8-12)26-19(20,21)22/h2-8,16H,9-11H2,1H3,(H,23,24)
InChIKeyBQAAPMPVKFXJNQ-UHFFFAOYSA-N
XLogP4.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45234959
4-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 45221376
1-oxido-N-[[(2R)-5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridin-1-ium-4-carboxamide
CID 42349122
3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 45223433
methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92756609
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 45204492
N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 42212547
N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxyacetamide
CID 92757032
N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
CID 42330235
2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42272579
2-phenoxy-N-[[(2R)-5-phenoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 92761558
N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 45244803

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The IUPAC name of 2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide (CID 45218019) is 2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide.
What is the SMILES notation for 2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The canonical SMILES for 2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is CSCC(=O)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1.
What is the InChIKey of 2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The InChIKey is BQAAPMPVKFXJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-27-11-18(24)23-10-16-9-14-7-13(5-6-17(14)25-16)12-3-2-4-15(8-12)26-19(20,21)22/h2-8,16H,9-11H2,1H3,(H,23,24).
What are the key properties of 2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide has a molecular weight of 397.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is sourced from PubChem (CID 45218019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).