2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid

C13H15NO3S — CID 106004291

IUPAC2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid
SMILESCCc1ccc(CNCc2occc2C(=O)O)s1
InChIInChI=1S/C13H15NO3S/c1-2-9-3-4-10(18-9)7-14-8-12-11(13(15)16)5-6-17-12/h3-6,14H,2,7-8H2,1H3,(H,15,16)
InChIKeyTUKYYQYUXIACFP-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.89
Rot. Bonds6

About 2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid

2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid (PubChem CID 106004291) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid
PubChem CID106004291
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid
SMILESCCc1ccc(CNCc2occc2C(=O)O)s1
InChIInChI=1S/C13H15NO3S/c1-2-9-3-4-10(18-9)7-14-8-12-11(13(15)16)5-6-17-12/h3-6,14H,2,7-8H2,1H3,(H,15,16)
InChIKeyTUKYYQYUXIACFP-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(butylaminomethyl)furan-3-carboxylic acid
CID 103232661
2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 103239789
2-[(hexylamino)methyl]furan-3-carboxylic acid
CID 103251782
2-[(2-hydroxyethylamino)methyl]furan-3-carboxylic acid
CID 103238234
2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid
CID 103235122
2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]furan-3-carboxylic acid
CID 106382356
2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid
CID 103242710
2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103253069
2-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 23825130
2-[[(2-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 103231836
2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103248625
2-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103251735

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid (CID 106004291) is 2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid is CCc1ccc(CNCc2occc2C(=O)O)s1.
What is the InChIKey of 2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid?
The InChIKey is TUKYYQYUXIACFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-2-9-3-4-10(18-9)7-14-8-12-11(13(15)16)5-6-17-12/h3-6,14H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid?
2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 106004291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).