ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate

C22H18F2O5S — CID 18230020

IUPACethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18F2O5S/c1-2-28-22(27)21-15(20-16(24)4-3-5-18(20)30-21)12-29-19(26)11-10-17(25)13-6-8-14(23)9-7-13/h3-9H,2,10-12H2,1H3
InChIKeyNDIMANLZUSXESC-UHFFFAOYSA-N
MW432.44 g/mol
LogP5.06
Rot. Bonds8

About ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate (PubChem CID 18230020) has the molecular formula C22H18F2O5S and a molecular weight of 432.44 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate
PubChem CID18230020
Molecular FormulaC22H18F2O5S
Molecular Weight432.44 g/mol
Exact Mass432.08
IUPAC Nameethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18F2O5S/c1-2-28-22(27)21-15(20-16(24)4-3-5-18(20)30-21)12-29-19(26)11-10-17(25)13-6-8-14(23)9-7-13/h3-9H,2,10-12H2,1H3
InChIKeyNDIMANLZUSXESC-UHFFFAOYSA-N
XLogP5.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 4-fluoro-3-[(4-propanoylphenoxy)methyl]-1-benzothiophene-2-carboxylate
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ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
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ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
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ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate
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ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
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(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33275841
2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
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ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate (CID 18230020) is ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1COC(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is NDIMANLZUSXESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2O5S/c1-2-28-22(27)21-15(20-16(24)4-3-5-18(20)30-21)12-29-19(26)11-10-17(25)13-6-8-14(23)9-7-13/h3-9H,2,10-12H2,1H3.
What are the key properties of ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 432.44 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 18230020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).