2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid

C11H17NO4S — CID 103265710

IUPAC2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNCC(C)S(C)=O)cc1C(=O)O
InChIInChI=1S/C11H17NO4S/c1-7(17(3)15)5-12-6-9-4-10(11(13)14)8(2)16-9/h4,7,12H,5-6H2,1-3H3,(H,13,14)
InChIKeyLHVWWLDKBXYCTQ-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.14
Rot. Bonds6

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

2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid (PubChem CID 103265710) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid
PubChem CID103265710
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNCC(C)S(C)=O)cc1C(=O)O
InChIInChI=1S/C11H17NO4S/c1-7(17(3)15)5-12-6-9-4-10(11(13)14)8(2)16-9/h4,7,12H,5-6H2,1-3H3,(H,13,14)
InChIKeyLHVWWLDKBXYCTQ-UHFFFAOYSA-N
XLogP1.14
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate
CID 115924392
5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107816717
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103238811
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240
2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
CID 103245932
2-methyl-5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]furan-3-carboxylic acid
CID 61455879
5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 115408082
methyl 5-[(2,3-dimethylbutylamino)methyl]-2-methylfuran-3-carboxylate
CID 64569272
2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid
CID 103250015
2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid
CID 107753395

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid (CID 103265710) is 2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid is Cc1oc(CNCC(C)S(C)=O)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid?
The InChIKey is LHVWWLDKBXYCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-7(17(3)15)5-12-6-9-4-10(11(13)14)8(2)16-9/h4,7,12H,5-6H2,1-3H3,(H,13,14).
What are the key properties of 2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid?
2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103265710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).