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

C14H14BrNO4S — CID 119226841

IUPAC5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(C)c2ccc(Br)s2)cc1C(=O)O
InChIInChI=1S/C14H14BrNO4S/c1-7(11-3-4-12(15)21-11)13(17)16-6-9-5-10(14(18)19)8(2)20-9/h3-5,7H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXWTVADMKJMVHBP-UHFFFAOYSA-N
MW372.24 g/mol
LogP3.53
Rot. Bonds5

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

5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226841) has the molecular formula C14H14BrNO4S and a molecular weight of 372.24 g/mol. Its IUPAC name is 5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226841
Molecular FormulaC14H14BrNO4S
Molecular Weight372.24 g/mol
Exact Mass370.98
IUPAC Name5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(C)c2ccc(Br)s2)cc1C(=O)O
InChIInChI=1S/C14H14BrNO4S/c1-7(11-3-4-12(15)21-11)13(17)16-6-9-5-10(14(18)19)8(2)20-9/h3-5,7H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXWTVADMKJMVHBP-UHFFFAOYSA-N
XLogP3.53
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(5-bromothiophene-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 54907869
(2S)-2-(5-bromothiophen-2-yl)-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]propanamide
CID 99783386
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 114139340
5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 75472197
5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226734
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
2-methyl-5-[[[(2S,3R)-3-methyl-2-phenylpentanoyl]amino]methyl]furan-3-carboxylic acid
CID 97191871
5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687190
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
2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid
CID 61465569
5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 114367941

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226841) is 5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)C(C)c2ccc(Br)s2)cc1C(=O)O.
What is the InChIKey of 5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is XWTVADMKJMVHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S/c1-7(11-3-4-12(15)21-11)13(17)16-6-9-5-10(14(18)19)8(2)20-9/h3-5,7H,6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 372.24 g/mol, XLogP of 3.53, 5 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)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).