methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate

C11H17NO4S — CID 115907598

IUPACmethyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCCS(C)=O)o1
InChIInChI=1S/C11H17NO4S/c1-15-11(13)10-5-4-9(16-10)8-12-6-3-7-17(2)14/h4-5,12H,3,6-8H2,1-2H3
InChIKeyNPSZARUBPABCRN-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.92
Rot. Bonds7

About methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate

methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate (PubChem CID 115907598) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate
PubChem CID115907598
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Namemethyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCCS(C)=O)o1
InChIInChI=1S/C11H17NO4S/c1-15-11(13)10-5-4-9(16-10)8-12-6-3-7-17(2)14/h4-5,12H,3,6-8H2,1-2H3
InChIKeyNPSZARUBPABCRN-UHFFFAOYSA-N
XLogP0.92
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(2-phenylethylamino)methyl]furan-2-carboxylate
CID 43219084
methyl 5-[[4-(2-methoxyethoxy)butylamino]methyl]furan-2-carboxylate
CID 115905245
methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate
CID 103923630
methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate
CID 43231909
methyl 5-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylate
CID 103920409
methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate
CID 60661867
[5-[(2-methylsulfinylethylamino)methyl]furan-2-yl]methanol
CID 115654111
methyl 5-[[3-(furan-2-ylmethoxy)propylamino]methyl]furan-2-carboxylate
CID 43232167
methyl 5-[[[(2R)-2-hydroxypropyl]amino]methyl]furan-2-carboxylate
CID 103923855
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-[[(2-ethoxy-2-oxoethyl)amino]methyl]furan-2-carboxylate
CID 60810799

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate (CID 115907598) is methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate is COC(=O)c1ccc(CNCCCS(C)=O)o1.
What is the InChIKey of methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate?
The InChIKey is NPSZARUBPABCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-15-11(13)10-5-4-9(16-10)8-12-6-3-7-17(2)14/h4-5,12H,3,6-8H2,1-2H3.
What are the key properties of methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate?
methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate has a molecular weight of 259.33 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 115907598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).