ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate

C21H20FNO6S2 — CID 46824389

IUPACethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20FNO6S2/c1-3-28-21(25)20-15(19-16(22)5-4-6-17(19)30-20)12-29-18(24)11-23-31(26,27)14-9-7-13(2)8-10-14/h4-10,23H,3,11-12H2,1-2H3
InChIKeyDIUOJLUCTCZSFZ-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.55
Rot. Bonds8

About ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate (PubChem CID 46824389) has the molecular formula C21H20FNO6S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate
PubChem CID46824389
Molecular FormulaC21H20FNO6S2
Molecular Weight465.52 g/mol
Exact Mass465.07
IUPAC Nameethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20FNO6S2/c1-3-28-21(25)20-15(19-16(22)5-4-6-17(19)30-20)12-29-18(24)11-23-31(26,27)14-9-7-13(2)8-10-14/h4-10,23H,3,11-12H2,1-2H3
InChIKeyDIUOJLUCTCZSFZ-UHFFFAOYSA-N
XLogP3.55
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 8736766
(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33275841
ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 18556188
ethyl 4-fluoro-3-[(4-propanoylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7700414
ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 20944614
ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 9027675
(3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839574

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate (CID 46824389) is ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1COC(=O)CNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is DIUOJLUCTCZSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO6S2/c1-3-28-21(25)20-15(19-16(22)5-4-6-17(19)30-20)12-29-18(24)11-23-31(26,27)14-9-7-13(2)8-10-14/h4-10,23H,3,11-12H2,1-2H3.
What are the key properties of ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 465.52 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46824389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).