2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid

C13H15NO3S — CID 43527681

IUPAC2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)Cc2cccs2)cc1C(=O)O
InChIInChI=1S/C13H15NO3S/c1-9-12(13(15)16)6-10(17-9)7-14(2)8-11-4-3-5-18-11/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeyXOXUFFWFGPHSFL-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.98
Rot. Bonds5

About 2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 43527681) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid
PubChem CID43527681
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)Cc2cccs2)cc1C(=O)O
InChIInChI=1S/C13H15NO3S/c1-9-12(13(15)16)6-10(17-9)7-14(2)8-11-4-3-5-18-11/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeyXOXUFFWFGPHSFL-UHFFFAOYSA-N
XLogP2.98
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid (CID 43527681) is 2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid is Cc1oc(CN(C)Cc2cccs2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is XOXUFFWFGPHSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-9-12(13(15)16)6-10(17-9)7-14(2)8-11-4-3-5-18-11/h3-6H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43527681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).