methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate

C19H15ClFNO5S — CID 176689298

IUPACmethyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(Cl)c2c1COc1c(F)cc(C(N)=O)cc1CO
InChIInChI=1S/C19H15ClFNO5S/c1-26-19(25)17-11(15-12(20)3-2-4-14(15)28-17)8-27-16-10(7-23)5-9(18(22)24)6-13(16)21/h2-6,23H,7-8H2,1H3,(H2,22,24)
InChIKeyRYPURILXXIRKFY-UHFFFAOYSA-N
MW423.85 g/mol
LogP3.65
Rot. Bonds6

About methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate

methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate (PubChem CID 176689298) has the molecular formula C19H15ClFNO5S and a molecular weight of 423.85 g/mol. Its IUPAC name is methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate
PubChem CID176689298
Molecular FormulaC19H15ClFNO5S
Molecular Weight423.85 g/mol
Exact Mass423.03
IUPAC Namemethyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(Cl)c2c1COc1c(F)cc(C(N)=O)cc1CO
InChIInChI=1S/C19H15ClFNO5S/c1-26-19(25)17-11(15-12(20)3-2-4-14(15)28-17)8-27-16-10(7-23)5-9(18(22)24)6-13(16)21/h2-6,23H,7-8H2,1H3,(H2,22,24)
InChIKeyRYPURILXXIRKFY-UHFFFAOYSA-N
XLogP3.65
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-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

3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
CID 160518001
(methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate
CID 175101112
[5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium
CID 162151844
ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
CID 152695168
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175993328
dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 55392884
dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate
CID 55388544
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 27775527
2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate
CID 175098660
[2-[(2,6-dichlorophenyl)methoxy]-5-fluoro-3-(hydroxymethyl)phenyl]methanol
CID 112788149
ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate (CID 176689298) is methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(Cl)c2c1COc1c(F)cc(C(N)=O)cc1CO.
What is the InChIKey of methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is RYPURILXXIRKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO5S/c1-26-19(25)17-11(15-12(20)3-2-4-14(15)28-17)8-27-16-10(7-23)5-9(18(22)24)6-13(16)21/h2-6,23H,7-8H2,1H3,(H2,22,24).
What are the key properties of methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate?
methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 423.85 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 176689298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).