[2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate

C18H16O6S — CID 175247532

IUPAC[2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1cc(-c2ccccc2)sc1OC(=O)CC(C)=O
InChIInChI=1S/C18H16O6S/c1-11(19)8-16(21)23-14-10-15(13-6-4-3-5-7-13)25-18(14)24-17(22)9-12(2)20/h3-7,10H,8-9H2,1-2H3
InChIKeyUIAAHFYLYDFQKX-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.18
Rot. Bonds7

About [2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate

[2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate (PubChem CID 175247532) has the molecular formula C18H16O6S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate
PubChem CID175247532
Molecular FormulaC18H16O6S
Molecular Weight360.39 g/mol
Exact Mass360.07
IUPAC Name[2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1cc(-c2ccccc2)sc1OC(=O)CC(C)=O
InChIInChI=1S/C18H16O6S/c1-11(19)8-16(21)23-14-10-15(13-6-4-3-5-7-13)25-18(14)24-17(22)9-12(2)20/h3-7,10H,8-9H2,1-2H3
InChIKeyUIAAHFYLYDFQKX-UHFFFAOYSA-N
XLogP3.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate?
The IUPAC name of [2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate (CID 175247532) is [2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate.
What is the SMILES notation for [2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate?
The canonical SMILES for [2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate is CC(=O)CC(=O)Oc1cc(-c2ccccc2)sc1OC(=O)CC(C)=O.
What is the InChIKey of [2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate?
The InChIKey is UIAAHFYLYDFQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6S/c1-11(19)8-16(21)23-14-10-15(13-6-4-3-5-7-13)25-18(14)24-17(22)9-12(2)20/h3-7,10H,8-9H2,1-2H3.
What are the key properties of [2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate?
[2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate has a molecular weight of 360.39 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxobutanoyloxy)-5-phenylthiophen-3-yl] 3-oxobutanoate is sourced from PubChem (CID 175247532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).