2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid

C14H12BrNO4S — CID 43357394

IUPAC2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
SMILESCc1ccc(OCC(=O)Nc2sccc2C(=O)O)c(Br)c1
InChIInChI=1S/C14H12BrNO4S/c1-8-2-3-11(10(15)6-8)20-7-12(17)16-13-9(14(18)19)4-5-21-13/h2-6H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyVEXNLRHUWNDQJR-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.53
Rot. Bonds5

About 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid

2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid (PubChem CID 43357394) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
PubChem CID43357394
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
SMILESCc1ccc(OCC(=O)Nc2sccc2C(=O)O)c(Br)c1
InChIInChI=1S/C14H12BrNO4S/c1-8-2-3-11(10(15)6-8)20-7-12(17)16-13-9(14(18)19)4-5-21-13/h2-6H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyVEXNLRHUWNDQJR-UHFFFAOYSA-N
XLogP3.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-[[2-(2,4-dibromophenoxy)acetyl]amino]thiophene-3-carboxamide
CID 2475511
2-(2-bromo-4-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)acetamide
CID 9370222
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 43171497
2-[(2-methoxyacetyl)amino]thiophene-3-carboxylic acid
CID 16772284
2-[[2-(3-bromophenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 43171472
ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 978741
2-(2-bromo-4-methylphenoxy)-N-(3,5-dichlorophenyl)acetamide
CID 1369656
2-[[2-(4-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 43357234
N-(3-acetamido-2-methylphenyl)-2-(2-bromo-4-methylphenoxy)acetamide
CID 24673628
2-(2-bromo-4-methylphenoxy)-N-(methylcarbamoyl)acetamide
CID 7949226
2-(2-bromo-4-methylphenoxy)-N-(1H-imidazol-2-yl)acetamide
CID 55027884

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid (CID 43357394) is 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid is Cc1ccc(OCC(=O)Nc2sccc2C(=O)O)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid?
The InChIKey is VEXNLRHUWNDQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-8-2-3-11(10(15)6-8)20-7-12(17)16-13-9(14(18)19)4-5-21-13/h2-6H,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid?
2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid has a molecular weight of 370.22 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 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 43357394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).