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

C19H13BrN2O6S — CID 68833452

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccccn3)c2)c1Br
InChIInChI=1S/C19H13BrN2O6S/c20-14-15(28-9-13(23)24)17(19(26)27)29-16(14)10-4-3-5-11(8-10)22-18(25)12-6-1-2-7-21-12/h1-8H,9H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyVGBBQXDDROECJW-UHFFFAOYSA-N
MW477.29 g/mol
LogP3.99
Rot. Bonds7

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

4-bromo-3-(carboxymethoxy)-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 68833452) has the molecular formula C19H13BrN2O6S and a molecular weight of 477.29 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID68833452
Molecular FormulaC19H13BrN2O6S
Molecular Weight477.29 g/mol
Exact Mass475.97
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccccn3)c2)c1Br
InChIInChI=1S/C19H13BrN2O6S/c20-14-15(28-9-13(23)24)17(19(26)27)29-16(14)10-4-3-5-11(8-10)22-18(25)12-6-1-2-7-21-12/h1-8H,9H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyVGBBQXDDROECJW-UHFFFAOYSA-N
XLogP3.99
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.29
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 68833452) is 4-bromo-3-(carboxymethoxy)-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccccn3)c2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is VGBBQXDDROECJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O6S/c20-14-15(28-9-13(23)24)17(19(26)27)29-16(14)10-4-3-5-11(8-10)22-18(25)12-6-1-2-7-21-12/h1-8H,9H2,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 477.29 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68833452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).