methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate

C18H20FNO4S — CID 134016310

IUPACmethyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)CCSc2ccccc2F)oc1C
InChIInChI=1S/C18H20FNO4S/c1-12-14(18(22)23-3)10-13(24-12)11-20(2)17(21)8-9-25-16-7-5-4-6-15(16)19/h4-7,10H,8-9,11H2,1-3H3
InChIKeyBOASFPSIZHJGNZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.65
Rot. Bonds7

About methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 134016310) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID134016310
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Namemethyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)CCSc2ccccc2F)oc1C
InChIInChI=1S/C18H20FNO4S/c1-12-14(18(22)23-3)10-13(24-12)11-20(2)17(21)8-9-25-16-7-5-4-6-15(16)19/h4-7,10H,8-9,11H2,1-3H3
InChIKeyBOASFPSIZHJGNZ-UHFFFAOYSA-N
XLogP3.65
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[(2-fluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 31711214
methyl 2-methyl-5-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]furan-3-carboxylate
CID 34482863
methyl 2-methyl-5-[[methyl-[2-[(2-methylbenzoyl)amino]acetyl]amino]methyl]furan-3-carboxylate
CID 55462508
methyl 5-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34485199
methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34484572
methyl 5-[[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 55789158
methyl 2-methyl-5-[[methyl-[3-(4-oxocinnolin-1-yl)propanoyl]amino]methyl]furan-3-carboxylate
CID 134016311
methyl 2-methyl-5-[[methyl-[2-[(3-methylbenzoyl)amino]acetyl]amino]methyl]furan-3-carboxylate
CID 31712108
methyl 2-methyl-5-[[methyl(2-methylbutanoyl)amino]methyl]furan-3-carboxylate
CID 134037285
methyl 2-methyl-5-[[methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]furan-3-carboxylate
CID 30040389
methyl 5-[[(2,5-dimethylfuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34484533
methyl 5-[[[2-(4-acetamidophenyl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34483785

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 134016310) is methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)CCSc2ccccc2F)oc1C.
What is the InChIKey of methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is BOASFPSIZHJGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-12-14(18(22)23-3)10-13(24-12)11-20(2)17(21)8-9-25-16-7-5-4-6-15(16)19/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 134016310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).