3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C17H15FO2S — CID 142038279

IUPAC3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2csc3ccc(F)cc23)C1
InChIInChI=1S/C17H15FO2S/c1-10-4-12-8-20-16(19)17(12,6-10)7-11-9-21-15-3-2-13(18)5-14(11)15/h2-3,5,9,12H,1,4,6-8H2
InChIKeyGBPFQTXRYLDFEC-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.09
Rot. Bonds2

About 3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 142038279) has the molecular formula C17H15FO2S and a molecular weight of 302.37 g/mol. Its IUPAC name is 3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID142038279
Molecular FormulaC17H15FO2S
Molecular Weight302.37 g/mol
Exact Mass302.08
IUPAC Name3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2csc3ccc(F)cc23)C1
InChIInChI=1S/C17H15FO2S/c1-10-4-12-8-20-16(19)17(12,6-10)7-11-9-21-15-3-2-13(18)5-14(11)15/h2-3,5,9,12H,1,4,6-8H2
InChIKeyGBPFQTXRYLDFEC-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 142038279) is 3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(Cc2csc3ccc(F)cc23)C1.
What is the InChIKey of 3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is GBPFQTXRYLDFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO2S/c1-10-4-12-8-20-16(19)17(12,6-10)7-11-9-21-15-3-2-13(18)5-14(11)15/h2-3,5,9,12H,1,4,6-8H2.
What are the key properties of 3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 302.37 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 142038279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).