2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate

C23H19ClF3NO6S — CID 175098660

IUPAC2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate
SMILESCc1cc(F)c2sc(C(=O)OOC(=O)C(C)(C)C)c(COc3c(F)cc(C(N)=O)cc3F)c2c1Cl
InChIInChI=1S/C23H19ClF3NO6S/c1-9-5-14(27)19-15(16(9)24)11(18(35-19)21(30)33-34-22(31)23(2,3)4)8-32-17-12(25)6-10(20(28)29)7-13(17)26/h5-7H,8H2,1-4H3,(H2,28,29)
InChIKeyMEMWDHDGUWYORV-UHFFFAOYSA-N
MW529.92 g/mol
LogP5.62
Rot. Bonds5

About 2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate

2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate (PubChem CID 175098660) has the molecular formula C23H19ClF3NO6S and a molecular weight of 529.92 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate
PubChem CID175098660
Molecular FormulaC23H19ClF3NO6S
Molecular Weight529.92 g/mol
Exact Mass529.06
IUPAC Name2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate
SMILESCc1cc(F)c2sc(C(=O)OOC(=O)C(C)(C)C)c(COc3c(F)cc(C(N)=O)cc3F)c2c1Cl
InChIInChI=1S/C23H19ClF3NO6S/c1-9-5-14(27)19-15(16(9)24)11(18(35-19)21(30)33-34-22(31)23(2,3)4)8-32-17-12(25)6-10(20(28)29)7-13(17)26/h5-7H,8H2,1-4H3,(H2,28,29)
InChIKeyMEMWDHDGUWYORV-UHFFFAOYSA-N
XLogP5.62
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.92
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate with MolForge

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Related Compounds

(methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate
CID 175101112
ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate
CID 166646036
methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate
CID 176689298
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
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
[5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium
CID 162151844
3,5-difluoro-4-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]benzamide
CID 143921078
4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide
CID 65471566
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid
CID 79888084
ethyl 3-bromo-4-chloro-5-fluorobenzoate
CID 50997980
4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid
CID 79880846
3,4-dichloro-5-methylbenzamide
CID 121228378

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate?
The IUPAC name of 2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate (CID 175098660) is 2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate.
What is the SMILES notation for 2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate?
The canonical SMILES for 2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate is Cc1cc(F)c2sc(C(=O)OOC(=O)C(C)(C)C)c(COc3c(F)cc(C(N)=O)cc3F)c2c1Cl.
What is the InChIKey of 2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate?
The InChIKey is MEMWDHDGUWYORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO6S/c1-9-5-14(27)19-15(16(9)24)11(18(35-19)21(30)33-34-22(31)23(2,3)4)8-32-17-12(25)6-10(20(28)29)7-13(17)26/h5-7H,8H2,1-4H3,(H2,28,29).
What are the key properties of 2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate?
2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate has a molecular weight of 529.92 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate is sourced from PubChem (CID 175098660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).