ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate

C19H13F3O4S — CID 7699515

IUPACethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1c(F)cccc1F
InChIInChI=1S/C19H13F3O4S/c1-2-25-19(24)17-10(15-11(20)7-4-8-14(15)27-17)9-26-18(23)16-12(21)5-3-6-13(16)22/h3-8H,2,9H2,1H3
InChIKeyZKCYHGRGXCYJGS-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.85
Rot. Bonds5

About ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 7699515) has the molecular formula C19H13F3O4S and a molecular weight of 394.37 g/mol. Its IUPAC name is ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID7699515
Molecular FormulaC19H13F3O4S
Molecular Weight394.37 g/mol
Exact Mass394.05
IUPAC Nameethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1c(F)cccc1F
InChIInChI=1S/C19H13F3O4S/c1-2-25-19(24)17-10(15-11(20)7-4-8-14(15)27-17)9-26-18(23)16-12(21)5-3-6-13(16)22/h3-8H,2,9H2,1H3
InChIKeyZKCYHGRGXCYJGS-UHFFFAOYSA-N
XLogP4.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33275841
ethyl 3-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7702053
ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984
ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 18230020
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
ethyl 4-fluoro-3-[(4-propanoylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7700414
ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 7700491
(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736124
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 8736766
ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 46824389
ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 9027675

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 7699515) is ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1c(F)cccc1F.
What is the InChIKey of ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is ZKCYHGRGXCYJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O4S/c1-2-25-19(24)17-10(15-11(20)7-4-8-14(15)27-17)9-26-18(23)16-12(21)5-3-6-13(16)22/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 394.37 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7699515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).