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

C13H21NO4S — CID 115924392

IUPACmethyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CNCCC(C)S(C)=O)oc1C
InChIInChI=1S/C13H21NO4S/c1-9(19(4)16)5-6-14-8-11-7-12(10(2)18-11)13(15)17-3/h7,9,14H,5-6,8H2,1-4H3
InChIKeyYJNQDFWGKKRNSN-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.62
Rot. Bonds7

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

methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate (PubChem CID 115924392) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate
PubChem CID115924392
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Namemethyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CNCCC(C)S(C)=O)oc1C
InChIInChI=1S/C13H21NO4S/c1-9(19(4)16)5-6-14-8-11-7-12(10(2)18-11)13(15)17-3/h7,9,14H,5-6,8H2,1-4H3
InChIKeyYJNQDFWGKKRNSN-UHFFFAOYSA-N
XLogP1.62
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.62
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-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 103923948
3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
methyl 5-[(2,3-dimethylbutylamino)methyl]-2-methylfuran-3-carboxylate
CID 64569272
2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid
CID 103265710
methyl 2-methyl-5-[[[(E)-pent-3-enyl]amino]methyl]furan-3-carboxylate
CID 115907444
methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 60752171
methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate
CID 103923406
methyl 5-[[3-(diethylamino)propylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219152
methyl 2-methyl-5-[(2-pyridin-4-ylethylamino)methyl]furan-3-carboxylate
CID 60902691
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219136
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate
CID 114985528

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate (CID 115924392) is methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate is COC(=O)c1cc(CNCCC(C)S(C)=O)oc1C.
What is the InChIKey of methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate?
The InChIKey is YJNQDFWGKKRNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-9(19(4)16)5-6-14-8-11-7-12(10(2)18-11)13(15)17-3/h7,9,14H,5-6,8H2,1-4H3.
What are the key properties of methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate?
methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate has a molecular weight of 287.38 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate is sourced from PubChem (CID 115924392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).