5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid

C13H15NO3S — CID 103235548

IUPAC5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCCc1cccs1
InChIInChI=1S/C13H15NO3S/c1-9-10(7-12(17-9)13(15)16)8-14-5-4-11-3-2-6-18-11/h2-3,6-7,14H,4-5,8H2,1H3,(H,15,16)
InChIKeyJVKKHYBFPFIFMY-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.68
Rot. Bonds6

About 5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid

5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid (PubChem CID 103235548) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid
PubChem CID103235548
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCCc1cccs1
InChIInChI=1S/C13H15NO3S/c1-9-10(7-12(17-9)13(15)16)8-14-5-4-11-3-2-6-18-11/h2-3,6-7,14H,4-5,8H2,1H3,(H,15,16)
InChIKeyJVKKHYBFPFIFMY-UHFFFAOYSA-N
XLogP2.68
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103257600
5-methyl-4-(2-thiophen-2-ylethylsulfamoyl)furan-2-carboxylic acid
CID 62803418
3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid
CID 103235545
5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
CID 103250021
5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid
CID 103266503
5-methyl-4-(thiophen-2-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 62803440
5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103240937
2-(2-thiophen-2-ylethylamino)acetic acid
CID 28888414
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 39361390
4-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106238468
4-(chloromethyl)-5-methyl-N-(thiophen-2-ylmethyl)furan-2-carboxamide
CID 82109127
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid
CID 114139246

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid (CID 103235548) is 5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNCCc1cccs1.
What is the InChIKey of 5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid?
The InChIKey is JVKKHYBFPFIFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-9-10(7-12(17-9)13(15)16)8-14-5-4-11-3-2-6-18-11/h2-3,6-7,14H,4-5,8H2,1H3,(H,15,16).
What are the key properties of 5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid?
5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103235548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).