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

C12H13NO3S — CID 43527680

IUPAC2-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid
SMILESCN(Cc1cccs1)Cc1occc1C(=O)O
InChIInChI=1S/C12H13NO3S/c1-13(7-9-3-2-6-17-9)8-11-10(12(14)15)4-5-16-11/h2-6H,7-8H2,1H3,(H,14,15)
InChIKeyJTRONLOMIGXJMY-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.67
Rot. Bonds5

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

2-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 43527680) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid
PubChem CID43527680
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid
SMILESCN(Cc1cccs1)Cc1occc1C(=O)O
InChIInChI=1S/C12H13NO3S/c1-13(7-9-3-2-6-17-9)8-11-10(12(14)15)4-5-16-11/h2-6H,7-8H2,1H3,(H,14,15)
InChIKeyJTRONLOMIGXJMY-UHFFFAOYSA-N
XLogP2.67
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid (CID 43527680) is 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid is CN(Cc1cccs1)Cc1occc1C(=O)O.
What is the InChIKey of 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is JTRONLOMIGXJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-13(7-9-3-2-6-17-9)8-11-10(12(14)15)4-5-16-11/h2-6H,7-8H2,1H3,(H,14,15).
What are the key properties of 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid?
2-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43527680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).