5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid

C13H14BrNO3S — CID 114139340

IUPAC5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNCCc2ccc(Br)s2)cc1C(=O)O
InChIInChI=1S/C13H14BrNO3S/c1-8-11(13(16)17)6-9(18-8)7-15-5-4-10-2-3-12(14)19-10/h2-3,6,15H,4-5,7H2,1H3,(H,16,17)
InChIKeySEPACJQIIXKGHR-UHFFFAOYSA-N
MW344.23 g/mol
LogP3.44
Rot. Bonds6

About 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 114139340) has the molecular formula C13H14BrNO3S and a molecular weight of 344.23 g/mol. Its IUPAC name is 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID114139340
Molecular FormulaC13H14BrNO3S
Molecular Weight344.23 g/mol
Exact Mass342.99
IUPAC Name5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNCCc2ccc(Br)s2)cc1C(=O)O
InChIInChI=1S/C13H14BrNO3S/c1-8-11(13(16)17)6-9(18-8)7-15-5-4-10-2-3-12(14)19-10/h2-3,6,15H,4-5,7H2,1H3,(H,16,17)
InChIKeySEPACJQIIXKGHR-UHFFFAOYSA-N
XLogP3.44
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.44
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

methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 103626098
5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 54907869
5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226841
5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103238811
2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
CID 103245932
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240
2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid
CID 103250015
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039782
5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103232935
2-methyl-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-3-carboxylic acid
CID 103263206
5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821434
N-[(2-bromo-4-methylphenyl)methyl]-2-(5-bromothiophen-2-yl)ethanamine
CID 114140050

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 114139340) is 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNCCc2ccc(Br)s2)cc1C(=O)O.
What is the InChIKey of 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is SEPACJQIIXKGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3S/c1-8-11(13(16)17)6-9(18-8)7-15-5-4-10-2-3-12(14)19-10/h2-3,6,15H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 344.23 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 114139340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).