4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid

C15H14BrNO5S — CID 23646669

IUPAC4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid
SMILESCN(C)c1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIInChI=1S/C15H14BrNO5S/c1-17(2)9-5-3-8(4-6-9)13-11(16)12(22-7-10(18)19)14(23-13)15(20)21/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVSRQARFUSCWMHO-UHFFFAOYSA-N
MW400.25 g/mol
LogP3.41
Rot. Bonds6

About 4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 23646669) has the molecular formula C15H14BrNO5S and a molecular weight of 400.25 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID23646669
Molecular FormulaC15H14BrNO5S
Molecular Weight400.25 g/mol
Exact Mass398.98
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid
SMILESCN(C)c1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIInChI=1S/C15H14BrNO5S/c1-17(2)9-5-3-8(4-6-9)13-11(16)12(22-7-10(18)19)14(23-13)15(20)21/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVSRQARFUSCWMHO-UHFFFAOYSA-N
XLogP3.41
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 53.41
H-Bond Donors ≤ 52
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-acetamidophenyl)thiophene-2-carboxylic acid
CID 23646670
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
4-Bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid
CID 23646674

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid (CID 23646669) is 4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid is CN(C)c1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is VSRQARFUSCWMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO5S/c1-17(2)9-5-3-8(4-6-9)13-11(16)12(22-7-10(18)19)14(23-13)15(20)21/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 400.25 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 23646669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).