ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate

C21H23FO4S — CID 18556188

IUPACethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C21H23FO4S/c1-2-25-21(24)20-15(19-16(22)4-3-5-17(19)27-20)11-26-18(23)10-14-9-12-6-7-13(14)8-12/h3-5,12-14H,2,6-11H2,1H3/t12-,13-,14-/m1/s1
InChIKeyHCRAUXJIIJYCAZ-MGPQQGTHSA-N
MW390.48 g/mol
LogP5.09
Rot. Bonds6

About ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 18556188) has the molecular formula C21H23FO4S and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID18556188
Molecular FormulaC21H23FO4S
Molecular Weight390.48 g/mol
Exact Mass390.13
IUPAC Nameethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C21H23FO4S/c1-2-25-21(24)20-15(19-16(22)4-3-5-17(19)27-20)11-26-18(23)10-14-9-12-6-7-13(14)8-12/h3-5,12-14H,2,6-11H2,1H3/t12-,13-,14-/m1/s1
InChIKeyHCRAUXJIIJYCAZ-MGPQQGTHSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 8736766
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 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-[[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 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
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
dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 11932822
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-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 18556188) is ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is HCRAUXJIIJYCAZ-MGPQQGTHSA-N. The full InChI is InChI=1S/C21H23FO4S/c1-2-25-21(24)20-15(19-16(22)4-3-5-17(19)27-20)11-26-18(23)10-14-9-12-6-7-13(14)8-12/h3-5,12-14H,2,6-11H2,1H3/t12-,13-,14-/m1/s1.
What are the key properties of ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 18556188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).