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

C18H12BrNO7S — CID 68832987

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccoc3)c2)c1Br
InChIInChI=1S/C18H12BrNO7S/c19-13-14(27-8-12(21)22)16(18(24)25)28-15(13)9-2-1-3-11(6-9)20-17(23)10-4-5-26-7-10/h1-7H,8H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyFCXXUHKAXYWCGE-UHFFFAOYSA-N
MW466.27 g/mol
LogP4.18
Rot. Bonds7

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

4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 68832987) has the molecular formula C18H12BrNO7S and a molecular weight of 466.27 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID68832987
Molecular FormulaC18H12BrNO7S
Molecular Weight466.27 g/mol
Exact Mass464.95
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccoc3)c2)c1Br
InChIInChI=1S/C18H12BrNO7S/c19-13-14(27-8-12(21)22)16(18(24)25)28-15(13)9-2-1-3-11(6-9)20-17(23)10-4-5-26-7-10/h1-7H,8H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyFCXXUHKAXYWCGE-UHFFFAOYSA-N
XLogP4.18
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.27
LogP ≤ 54.18
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-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 68832987) is 4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccoc3)c2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is FCXXUHKAXYWCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO7S/c19-13-14(27-8-12(21)22)16(18(24)25)28-15(13)9-2-1-3-11(6-9)20-17(23)10-4-5-26-7-10/h1-7H,8H2,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 466.27 g/mol, XLogP of 4.18, 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-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68832987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).