5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one

C19H14O3S — CID 127027949

IUPAC5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(-c3ccc(-c4ccc(CO)cc4)s3)ccc21
InChIInChI=1S/C19H14O3S/c20-10-12-1-3-13(4-2-12)17-7-8-18(23-17)14-5-6-16-15(9-14)11-22-19(16)21/h1-9,20H,10-11H2
InChIKeyJVYDJHPQTXVJJZ-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.24
Rot. Bonds3

About 5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one

5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one (PubChem CID 127027949) has the molecular formula C19H14O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one
PubChem CID127027949
Molecular FormulaC19H14O3S
Molecular Weight322.39 g/mol
Exact Mass322.07
IUPAC Name5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(-c3ccc(-c4ccc(CO)cc4)s3)ccc21
InChIInChI=1S/C19H14O3S/c20-10-12-1-3-13(4-2-12)17-7-8-18(23-17)14-5-6-16-15(9-14)11-22-19(16)21/h1-9,20H,10-11H2
InChIKeyJVYDJHPQTXVJJZ-UHFFFAOYSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one (CID 127027949) is 5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one is O=C1OCc2cc(-c3ccc(-c4ccc(CO)cc4)s3)ccc21.
What is the InChIKey of 5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is JVYDJHPQTXVJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O3S/c20-10-12-1-3-13(4-2-12)17-7-8-18(23-17)14-5-6-16-15(9-14)11-22-19(16)21/h1-9,20H,10-11H2.
What are the key properties of 5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one?
5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 322.39 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 127027949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).