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

C23H15BrN2O6S — CID 68832210

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-(quinoline-3-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3cnc4ccccc4c3)c2)c1Br
InChIInChI=1S/C23H15BrN2O6S/c24-18-19(32-11-17(27)28)21(23(30)31)33-20(18)13-5-3-6-15(9-13)26-22(29)14-8-12-4-1-2-7-16(12)25-10-14/h1-10H,11H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyXBKINZMWWGXGTE-UHFFFAOYSA-N
MW527.35 g/mol
LogP5.14
Rot. Bonds7

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

4-bromo-3-(carboxymethoxy)-5-[3-(quinoline-3-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 68832210) has the molecular formula C23H15BrN2O6S and a molecular weight of 527.35 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-(quinoline-3-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-(quinoline-3-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID68832210
Molecular FormulaC23H15BrN2O6S
Molecular Weight527.35 g/mol
Exact Mass525.98
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-(quinoline-3-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3cnc4ccccc4c3)c2)c1Br
InChIInChI=1S/C23H15BrN2O6S/c24-18-19(32-11-17(27)28)21(23(30)31)33-20(18)13-5-3-6-15(9-13)26-22(29)14-8-12-4-1-2-7-16(12)25-10-14/h1-10H,11H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyXBKINZMWWGXGTE-UHFFFAOYSA-N
XLogP5.14
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.35
LogP ≤ 55.14
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-(quinoline-3-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-(quinoline-3-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 68832210) is 4-bromo-3-(carboxymethoxy)-5-[3-(quinoline-3-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-(quinoline-3-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-(quinoline-3-carbonylamino)phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3cnc4ccccc4c3)c2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-(quinoline-3-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is XBKINZMWWGXGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O6S/c24-18-19(32-11-17(27)28)21(23(30)31)33-20(18)13-5-3-6-15(9-13)26-22(29)14-8-12-4-1-2-7-16(12)25-10-14/h1-10H,11H2,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-(quinoline-3-carbonylamino)phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-(quinoline-3-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 527.35 g/mol, XLogP of 5.14, 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-(quinoline-3-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68832210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).