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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Related Compounds

2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one
CID 166874307
2-methyl-3-phenylmethoxypyran-4-one
CID 1490119
(3-phenylmethoxyphenyl)-thiophen-2-ylmethanol
CID 2904667
2-benzylsulfanyl-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]acetamide
CID 90583511
2-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-1-thiophen-2-ylethanamine
CID 21157645
3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83952104
1-benzyl-3-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]urea
CID 90583773
[5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid
CID 90999372
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-phenoxyacetamide
CID 90583461
2-[1-[(2S)-2-amino-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one
CID 130406659
(3R)-2-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 171784686
6-(difluoromethyl)-2-(hydroxymethyl)-3-phenylmethoxypyran-4-one
CID 145480651

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).