4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one

C19H13FO2S — CID 168869928

IUPAC4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC(c2cccc(F)c2)C1c1cc2ccccc2s1
InChIInChI=1S/C19H13FO2S/c1-11-17(16-10-12-5-2-3-8-15(12)23-16)18(22-19(11)21)13-6-4-7-14(20)9-13/h2-10,17-18H,1H2
InChIKeyABSCGBFPRBXTLX-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.98
Rot. Bonds2

About 4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one

4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one (PubChem CID 168869928) has the molecular formula C19H13FO2S and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one
PubChem CID168869928
Molecular FormulaC19H13FO2S
Molecular Weight324.38 g/mol
Exact Mass324.06
IUPAC Name4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC(c2cccc(F)c2)C1c1cc2ccccc2s1
InChIInChI=1S/C19H13FO2S/c1-11-17(16-10-12-5-2-3-8-15(12)23-16)18(22-19(11)21)13-6-4-7-14(20)9-13/h2-10,17-18H,1H2
InChIKeyABSCGBFPRBXTLX-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one?
The IUPAC name of 4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one (CID 168869928) is 4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one is C=C1C(=O)OC(c2cccc(F)c2)C1c1cc2ccccc2s1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one?
The InChIKey is ABSCGBFPRBXTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FO2S/c1-11-17(16-10-12-5-2-3-8-15(12)23-16)18(22-19(11)21)13-6-4-7-14(20)9-13/h2-10,17-18H,1H2.
What are the key properties of 4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one?
4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one has a molecular weight of 324.38 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one is sourced from PubChem (CID 168869928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).