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

C12H10BrNO4S — CID 62032654

IUPAC5-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2sccc2Br)cc1C(=O)O
InChIInChI=1S/C12H10BrNO4S/c1-6-8(12(16)17)4-7(18-6)5-14-11(15)10-9(13)2-3-19-10/h2-4H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyJQWCOGRJIUCTOH-UHFFFAOYSA-N
MW344.19 g/mol
LogP3.04
Rot. Bonds4

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

5-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 62032654) has the molecular formula C12H10BrNO4S and a molecular weight of 344.19 g/mol. Its IUPAC name is 5-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID62032654
Molecular FormulaC12H10BrNO4S
Molecular Weight344.19 g/mol
Exact Mass342.95
IUPAC Name5-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2sccc2Br)cc1C(=O)O
InChIInChI=1S/C12H10BrNO4S/c1-6-8(12(16)17)4-7(18-6)5-14-11(15)10-9(13)2-3-19-10/h2-4H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyJQWCOGRJIUCTOH-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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Frequently Asked Questions

What is the IUPAC name of 5-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 62032654) is 5-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)c2sccc2Br)cc1C(=O)O.
What is the InChIKey of 5-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is JQWCOGRJIUCTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4S/c1-6-8(12(16)17)4-7(18-6)5-14-11(15)10-9(13)2-3-19-10/h2-4H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(3-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-[[(3-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 62032654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).