(4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C17H10ClFO3S — CID 8764200

IUPAC(4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C17H10ClFO3S/c1-9(20)10-2-5-12(6-3-10)22-17(21)16-15(18)13-7-4-11(19)8-14(13)23-16/h2-8H,1H3
InChIKeyNERBPHSHTJHSQI-UHFFFAOYSA-N
MW348.78 g/mol
LogP5.12
Rot. Bonds3

About (4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

(4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8764200) has the molecular formula C17H10ClFO3S and a molecular weight of 348.78 g/mol. Its IUPAC name is (4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8764200
Molecular FormulaC17H10ClFO3S
Molecular Weight348.78 g/mol
Exact Mass348.00
IUPAC Name(4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C17H10ClFO3S/c1-9(20)10-2-5-12(6-3-10)22-17(21)16-15(18)13-7-4-11(19)8-14(13)23-16/h2-8H,1H3
InChIKeyNERBPHSHTJHSQI-UHFFFAOYSA-N
XLogP5.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.78
LogP ≤ 55.12
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-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 8764200) is (4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is CC(=O)c1ccc(OC(=O)c2sc3cc(F)ccc3c2Cl)cc1.
What is the InChIKey of (4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is NERBPHSHTJHSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFO3S/c1-9(20)10-2-5-12(6-3-10)22-17(21)16-15(18)13-7-4-11(19)8-14(13)23-16/h2-8H,1H3.
What are the key properties of (4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
(4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 348.78 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8764200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).