5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

C15H12BrNO6S — CID 23646670

IUPAC5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIInChI=1S/C15H12BrNO6S/c1-7(18)17-9-4-2-8(3-5-9)13-11(16)12(23-6-10(19)20)14(24-13)15(21)22/h2-5H,6H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyJXXOSNFBTRSEIJ-UHFFFAOYSA-N
MW414.23 g/mol
LogP3.30
Rot. Bonds6

About 5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (PubChem CID 23646670) has the molecular formula C15H12BrNO6S and a molecular weight of 414.23 g/mol. Its IUPAC name is 5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
PubChem CID23646670
Molecular FormulaC15H12BrNO6S
Molecular Weight414.23 g/mol
Exact Mass412.96
IUPAC Name5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIInChI=1S/C15H12BrNO6S/c1-7(18)17-9-4-2-8(3-5-9)13-11(16)12(23-6-10(19)20)14(24-13)15(21)22/h2-5H,6H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyJXXOSNFBTRSEIJ-UHFFFAOYSA-N
XLogP3.30
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.23
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(Benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 17758920
4-Bromo-3-(carboxymethoxy)-5-(3-(cyclohexylamino)phenyl)thiophene-2-carboxylic acid
CID 17759780
4-Bromo-3-(carboxymethoxy)-5-[4-(2-formamidoacetic acid)phenyl]thiophene-2-carboxylic acid
CID 16046117
4-Bromo-3-(Carboxymethoxy)-5-{3-[(3,3,5,5-Tetramethylcyclohexyl)amino]phenyl}thiophene-2-Carboxylic Acid
CID 17759043
4-Bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid
CID 23646669
4-Bromo-3-(carboxymethoxy)-5-[4-(furan-2-amido)phenyl]thiophene-2-carboxylic acid
CID 23646671
5-(4-Benzamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 23646673
4-Bromo-3-(carboxymethoxy)-5-(4-methanesulfonamidophenyl)thiophene-2-carboxylic acid
CID 23646675
4-Bromo-3-(carboxymethoxy)-5-{4-[(methoxycarbonyl)amino]phenyl}thiophene-2-carboxylic acid
CID 23646678
4-Bromo-3-(carboxymethoxy)-5-{4-[(propan-2-ylcarbamoyl)amino]phenyl}thiophene-2-carboxylic acid
CID 23646679
4-Bromo-3-(carboxymethoxy)-5-{4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl}thiophene-2-carboxylic acid
CID 23646680
5-(4-Aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 23646668

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (CID 23646670) is 5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is CC(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1.
What is the InChIKey of 5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The InChIKey is JXXOSNFBTRSEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO6S/c1-7(18)17-9-4-2-8(3-5-9)13-11(16)12(23-6-10(19)20)14(24-13)15(21)22/h2-5H,6H2,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid has a molecular weight of 414.23 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetamidophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 23646670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).