ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate

C20H15FO3S — CID 164684434

IUPACethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)sc(-c2ccc(F)cc2)cc1=O
InChIInChI=1S/C20H15FO3S/c1-2-24-20(23)18-16(22)12-17(13-8-10-15(21)11-9-13)25-19(18)14-6-4-3-5-7-14/h3-12H,2H2,1H3
InChIKeyAEWDMQAFGYHPSN-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.76
Rot. Bonds4

About ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate

ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate (PubChem CID 164684434) has the molecular formula C20H15FO3S and a molecular weight of 354.40 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
PubChem CID164684434
Molecular FormulaC20H15FO3S
Molecular Weight354.40 g/mol
Exact Mass354.07
IUPAC Nameethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)sc(-c2ccc(F)cc2)cc1=O
InChIInChI=1S/C20H15FO3S/c1-2-24-20(23)18-16(22)12-17(13-8-10-15(21)11-9-13)25-19(18)14-6-4-3-5-7-14/h3-12H,2H2,1H3
InChIKeyAEWDMQAFGYHPSN-UHFFFAOYSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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propan-2-yl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate?
The IUPAC name of ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate (CID 164684434) is ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate?
The canonical SMILES for ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)sc(-c2ccc(F)cc2)cc1=O.
What is the InChIKey of ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate?
The InChIKey is AEWDMQAFGYHPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FO3S/c1-2-24-20(23)18-16(22)12-17(13-8-10-15(21)11-9-13)25-19(18)14-6-4-3-5-7-14/h3-12H,2H2,1H3.
What are the key properties of ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate?
ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluorophenyl)-4-oxo-2-phenylthiopyran-3-carboxylate is sourced from PubChem (CID 164684434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).