ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate

C18H19FO6S2 — CID 8736766

IUPACethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19FO6S2/c1-2-24-18(21)17-12(16-13(19)4-3-5-14(16)26-17)9-25-15(20)8-11-6-7-27(22,23)10-11/h3-5,11H,2,6-10H2,1H3/t11-/m1/s1
InChIKeyJRPKOZKCZZMYLU-LLVKDONJSA-N
MW414.48 g/mol
LogP3.09
Rot. Bonds6

About ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8736766) has the molecular formula C18H19FO6S2 and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8736766
Molecular FormulaC18H19FO6S2
Molecular Weight414.48 g/mol
Exact Mass414.06
IUPAC Nameethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19FO6S2/c1-2-24-18(21)17-12(16-13(19)4-3-5-14(16)26-17)9-25-15(20)8-11-6-7-27(22,23)10-11/h3-5,11H,2,6-10H2,1H3/t11-/m1/s1
InChIKeyJRPKOZKCZZMYLU-LLVKDONJSA-N
XLogP3.09
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 18556188
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 18230020
ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984
ethyl 3-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7702053
ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8736144
ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 46824389
(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33275841
ethyl 4-fluoro-3-[(4-propanoylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7700414
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate
CID 17396022
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-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 8736766) is ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1COC(=O)C[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is JRPKOZKCZZMYLU-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19FO6S2/c1-2-24-18(21)17-12(16-13(19)4-3-5-14(16)26-17)9-25-15(20)8-11-6-7-27(22,23)10-11/h3-5,11H,2,6-10H2,1H3/t11-/m1/s1.
What are the key properties of ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8736766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).