(4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate

C16H11FO3S — CID 29441342

IUPAC(4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(OC(=O)c2cc3c(F)cccc3s2)cc1
InChIInChI=1S/C16H11FO3S/c1-19-10-5-7-11(8-6-10)20-16(18)15-9-12-13(17)3-2-4-14(12)21-15/h2-9H,1H3
InChIKeyNGLPQSCVDLWFIG-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.27
Rot. Bonds3

About (4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate

(4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 29441342) has the molecular formula C16H11FO3S and a molecular weight of 302.33 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID29441342
Molecular FormulaC16H11FO3S
Molecular Weight302.33 g/mol
Exact Mass302.04
IUPAC Name(4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(OC(=O)c2cc3c(F)cccc3s2)cc1
InChIInChI=1S/C16H11FO3S/c1-19-10-5-7-11(8-6-10)20-16(18)15-9-12-13(17)3-2-4-14(12)21-15/h2-9H,1H3
InChIKeyNGLPQSCVDLWFIG-UHFFFAOYSA-N
XLogP4.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate (CID 29441342) is (4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate is COc1ccc(OC(=O)c2cc3c(F)cccc3s2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is NGLPQSCVDLWFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO3S/c1-19-10-5-7-11(8-6-10)20-16(18)15-9-12-13(17)3-2-4-14(12)21-15/h2-9H,1H3.
What are the key properties of (4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate?
(4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 29441342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).