2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C21H16O4S — CID 118711653

IUPAC2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(c2ccccc2)c2csc3ccccc23)c1O
InChIInChI=1S/C21H16O4S/c22-11-14-10-17(23)20(24)21(25-14)19(13-6-2-1-3-7-13)16-12-26-18-9-5-4-8-15(16)18/h1-10,12,19,22,24H,11H2
InChIKeyGMYCMKFIYVLZDY-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.23
Rot. Bonds4

About 2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 118711653) has the molecular formula C21H16O4S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID118711653
Molecular FormulaC21H16O4S
Molecular Weight364.42 g/mol
Exact Mass364.08
IUPAC Name2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(c2ccccc2)c2csc3ccccc23)c1O
InChIInChI=1S/C21H16O4S/c22-11-14-10-17(23)20(24)21(25-14)19(13-6-2-1-3-7-13)16-12-26-18-9-5-4-8-15(16)18/h1-10,12,19,22,24H,11H2
InChIKeyGMYCMKFIYVLZDY-UHFFFAOYSA-N
XLogP4.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 118711653) is 2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(C(c2ccccc2)c2csc3ccccc23)c1O.
What is the InChIKey of 2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is GMYCMKFIYVLZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4S/c22-11-14-10-17(23)20(24)21(25-14)19(13-6-2-1-3-7-13)16-12-26-18-9-5-4-8-15(16)18/h1-10,12,19,22,24H,11H2.
What are the key properties of 2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 364.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzothiophen-3-yl(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 118711653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).