2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one

C17H14O4S — CID 21474413

IUPAC2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one
SMILESO=c1ccoc(C(O)c2cccs2)c1OCc1ccccc1
InChIInChI=1S/C17H14O4S/c18-13-8-9-20-17(15(19)14-7-4-10-22-14)16(13)21-11-12-5-2-1-3-6-12/h1-10,15,19H,11H2
InChIKeyPIUATICZLHNQMA-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.36
Rot. Bonds5

About 2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one

2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one (PubChem CID 21474413) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one.

Molecular Properties

Compound Name2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one
PubChem CID21474413
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one
SMILESO=c1ccoc(C(O)c2cccs2)c1OCc1ccccc1
InChIInChI=1S/C17H14O4S/c18-13-8-9-20-17(15(19)14-7-4-10-22-14)16(13)21-11-12-5-2-1-3-6-12/h1-10,15,19H,11H2
InChIKeyPIUATICZLHNQMA-UHFFFAOYSA-N
XLogP3.36
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one?
The IUPAC name of 2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one (CID 21474413) is 2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one.
What is the SMILES notation for 2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one?
The canonical SMILES for 2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one is O=c1ccoc(C(O)c2cccs2)c1OCc1ccccc1.
What is the InChIKey of 2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one?
The InChIKey is PIUATICZLHNQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c18-13-8-9-20-17(15(19)14-7-4-10-22-14)16(13)21-11-12-5-2-1-3-6-12/h1-10,15,19H,11H2.
What are the key properties of 2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one?
2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one has a molecular weight of 314.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one is sourced from PubChem (CID 21474413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).