N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C22H23FN2O3S — CID 55533243

IUPACN-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)sc2cccc(F)c12
InChIInChI=1S/C22H23FN2O3S/c1-22(2,3)21(27)25-14-8-5-7-13(11-14)24-20(26)19-15(12-28-4)18-16(23)9-6-10-17(18)29-19/h5-11H,12H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyGURXQLNZOBPIJZ-UHFFFAOYSA-N
MW414.50 g/mol
LogP5.42
Rot. Bonds5

About N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 55533243) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID55533243
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC NameN-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)sc2cccc(F)c12
InChIInChI=1S/C22H23FN2O3S/c1-22(2,3)21(27)25-14-8-5-7-13(11-14)24-20(26)19-15(12-28-4)18-16(23)9-6-10-17(18)29-19/h5-11H,12H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyGURXQLNZOBPIJZ-UHFFFAOYSA-N
XLogP5.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(methoxymethyl)-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27666393
N-(3,4-difluorophenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667570
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
N-(3,4-dimethoxyphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667583
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
4-fluoro-3-(methoxymethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-benzothiophene-2-carboxamide
CID 60599332
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 55749165
2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696380
N-(2-ethyl-6-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668040
N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667992
4-fluoro-N-[3-[(2-methoxyacetyl)amino]phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 55567162

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 55533243) is N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)sc2cccc(F)c12.
What is the InChIKey of N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is GURXQLNZOBPIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-22(2,3)21(27)25-14-8-5-7-13(11-14)24-20(26)19-15(12-28-4)18-16(23)9-6-10-17(18)29-19/h5-11H,12H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 414.50 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55533243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).