(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate

C19H16O5S — CID 84558689

IUPAC(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)OCc1cc(=O)c(OCc2ccccc2)co1
InChIInChI=1S/C19H16O5S/c20-17-9-15(12-24-19(21)10-16-7-4-8-25-16)22-13-18(17)23-11-14-5-2-1-3-6-14/h1-9,13H,10-12H2
InChIKeyPOQMYAPMJHXUEV-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.57
Rot. Bonds7

About (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate

(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate (PubChem CID 84558689) has the molecular formula C19H16O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate
PubChem CID84558689
Molecular FormulaC19H16O5S
Molecular Weight356.40 g/mol
Exact Mass356.07
IUPAC Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)OCc1cc(=O)c(OCc2ccccc2)co1
InChIInChI=1S/C19H16O5S/c20-17-9-15(12-24-19(21)10-16-7-4-8-25-16)22-13-18(17)23-11-14-5-2-1-3-6-14/h1-9,13H,10-12H2
InChIKeyPOQMYAPMJHXUEV-UHFFFAOYSA-N
XLogP3.57
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 84559638
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate
CID 84559736
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate
CID 84558880
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
CID 84559516
2-[(3-hydroxyphenoxy)methyl]-5-phenylmethoxypyran-4-one
CID 88544637
(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558631
2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one
CID 123388301
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-thiophen-2-ylacetate
CID 7799166
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
CID 167915613
benzyl 4-thiophen-2-ylbutanoate
CID 78759392
ethyl 2-(thionin-2-yl)acetate
CID 174897632

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate?
The IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate (CID 84558689) is (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate.
What is the SMILES notation for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate?
The canonical SMILES for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate is O=C(Cc1cccs1)OCc1cc(=O)c(OCc2ccccc2)co1.
What is the InChIKey of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate?
The InChIKey is POQMYAPMJHXUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5S/c20-17-9-15(12-24-19(21)10-16-7-4-8-25-16)22-13-18(17)23-11-14-5-2-1-3-6-14/h1-9,13H,10-12H2.
What are the key properties of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate?
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate has a molecular weight of 356.40 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate is sourced from PubChem (CID 84558689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).