5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid

C14H8O4S — CID 68611821

IUPAC5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C=C2OC(=O)c3ccccc32)s1
InChIInChI=1S/C14H8O4S/c15-13(16)12-6-5-8(19-12)7-11-9-3-1-2-4-10(9)14(17)18-11/h1-7H,(H,15,16)
InChIKeyUOFXSLCKERPVDK-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.11
Rot. Bonds2

About 5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid

5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid (PubChem CID 68611821) has the molecular formula C14H8O4S and a molecular weight of 272.28 g/mol. Its IUPAC name is 5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid
PubChem CID68611821
Molecular FormulaC14H8O4S
Molecular Weight272.28 g/mol
Exact Mass272.01
IUPAC Name5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C=C2OC(=O)c3ccccc32)s1
InChIInChI=1S/C14H8O4S/c15-13(16)12-6-5-8(19-12)7-11-9-3-1-2-4-10(9)14(17)18-11/h1-7H,(H,15,16)
InChIKeyUOFXSLCKERPVDK-UHFFFAOYSA-N
XLogP3.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid (CID 68611821) is 5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C=C2OC(=O)c3ccccc32)s1.
What is the InChIKey of 5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid?
The InChIKey is UOFXSLCKERPVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4S/c15-13(16)12-6-5-8(19-12)7-11-9-3-1-2-4-10(9)14(17)18-11/h1-7H,(H,15,16).
What are the key properties of 5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid?
5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid has a molecular weight of 272.28 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-oxo-2-benzofuran-1-ylidene)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68611821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).