5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid

C12H10BrNO4S — CID 54907869

IUPAC5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2ccc(Br)s2)cc1C(=O)O
InChIInChI=1S/C12H10BrNO4S/c1-6-8(12(16)17)4-7(18-6)5-14-11(15)9-2-3-10(13)19-9/h2-4H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyQAJMXVOTIMVRQF-UHFFFAOYSA-N
MW344.19 g/mol
LogP3.04
Rot. Bonds4

About 5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 54907869) has the molecular formula C12H10BrNO4S and a molecular weight of 344.19 g/mol. Its IUPAC name is 5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID54907869
Molecular FormulaC12H10BrNO4S
Molecular Weight344.19 g/mol
Exact Mass342.95
IUPAC Name5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2ccc(Br)s2)cc1C(=O)O
InChIInChI=1S/C12H10BrNO4S/c1-6-8(12(16)17)4-7(18-6)5-14-11(15)9-2-3-10(13)19-9/h2-4H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyQAJMXVOTIMVRQF-UHFFFAOYSA-N
XLogP3.04
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226841
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 114139340
5-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 62032654
5-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024303
5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 114367941
5-[[[4-(hydroxymethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024302
5-[[(2-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61025078
2-methyl-5-[[(5-methylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 114818894
5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226494
5-[[(3,4-dichlorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023110
2-methyl-5-[[(2-methylpyridine-4-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 106752542
5-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024297

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 54907869) is 5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)c2ccc(Br)s2)cc1C(=O)O.
What is the InChIKey of 5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is QAJMXVOTIMVRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4S/c1-6-8(12(16)17)4-7(18-6)5-14-11(15)9-2-3-10(13)19-9/h2-4H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 344.19 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 54907869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).