methyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate

C15H11FO3S — CID 24886402

IUPACmethyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)c2ccsc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C15H11FO3S/c1-19-15(18)12-11(8-2-4-9(16)5-3-8)14-10(13(12)17)6-7-20-14/h2-7,11-12H,1H3/t11-,12-/m0/s1
InChIKeyWHMOZERYCCBIHP-RYUDHWBXSA-N
MW290.31 g/mol
LogP3.00
Rot. Bonds2

About methyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate

methyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate (PubChem CID 24886402) has the molecular formula C15H11FO3S and a molecular weight of 290.31 g/mol. Its IUPAC name is methyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
PubChem CID24886402
Molecular FormulaC15H11FO3S
Molecular Weight290.31 g/mol
Exact Mass290.04
IUPAC Namemethyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)c2ccsc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C15H11FO3S/c1-19-15(18)12-11(8-2-4-9(16)5-3-8)14-10(13(12)17)6-7-20-14/h2-7,11-12H,1H3/t11-,12-/m0/s1
InChIKeyWHMOZERYCCBIHP-RYUDHWBXSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate?
The IUPAC name of methyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate (CID 24886402) is methyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate.
What is the SMILES notation for methyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate?
The canonical SMILES for methyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate is COC(=O)[C@@H]1C(=O)c2ccsc2[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate?
The InChIKey is WHMOZERYCCBIHP-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H11FO3S/c1-19-15(18)12-11(8-2-4-9(16)5-3-8)14-10(13(12)17)6-7-20-14/h2-7,11-12H,1H3/t11-,12-/m0/s1.
What are the key properties of methyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate?
methyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate has a molecular weight of 290.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R)-6-(4-fluorophenyl)-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate is sourced from PubChem (CID 24886402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).