methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate

C21H23NO4S — CID 42372038

IUPACmethyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CNC(=O)CSC)C2
InChIInChI=1S/C21H23NO4S/c1-13-8-14-10-15(11-22-19(23)12-27-3)26-20(14)18(9-13)16-6-4-5-7-17(16)21(24)25-2/h4-9,15H,10-12H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyQWMFWBZJPSOZSH-HNNXBMFYSA-N
MW385.49 g/mol
LogP3.23
Rot. Bonds6

About methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate

methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate (PubChem CID 42372038) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
PubChem CID42372038
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Namemethyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CNC(=O)CSC)C2
InChIInChI=1S/C21H23NO4S/c1-13-8-14-10-15(11-22-19(23)12-27-3)26-20(14)18(9-13)16-6-4-5-7-17(16)21(24)25-2/h4-9,15H,10-12H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyQWMFWBZJPSOZSH-HNNXBMFYSA-N
XLogP3.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate with MolForge

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Related Compounds

methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 26356547
N-[[(2S)-5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 42484035
N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide
CID 42164534
N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
CID 45186146
methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate
CID 42501902
2-cyclopropyl-N-[[(2R)-5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26351632
N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-fluorobenzamide
CID 26348720
4-methyl-N-[(5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentanamide
CID 45230098
N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide
CID 26278820
1-[7-(2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine
CID 68964502
3-methoxy-N-[[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 126462370
2,2-dimethyl-N-[[(2R)-5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42319769

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The IUPAC name of methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate (CID 42372038) is methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate.
What is the SMILES notation for methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The canonical SMILES for methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate is COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CNC(=O)CSC)C2.
What is the InChIKey of methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The InChIKey is QWMFWBZJPSOZSH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-13-8-14-10-15(11-22-19(23)12-27-3)26-20(14)18(9-13)16-6-4-5-7-17(16)21(24)25-2/h4-9,15H,10-12H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate has a molecular weight of 385.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate is sourced from PubChem (CID 42372038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).