N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide

C23H15FN2O4S — CID 46797275

IUPACN-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cc2c(F)cccc2s1
InChIInChI=1S/C23H15FN2O4S/c24-16-5-3-7-20-15(16)11-21(31-20)23(28)26-17-6-2-1-4-14(17)22(27)25-13-8-9-18-19(10-13)30-12-29-18/h1-11H,12H2,(H,25,27)(H,26,28)
InChIKeyAAGMCRSWWXWRHT-UHFFFAOYSA-N
MW434.45 g/mol
LogP5.27
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide

N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 46797275) has the molecular formula C23H15FN2O4S and a molecular weight of 434.45 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide
PubChem CID46797275
Molecular FormulaC23H15FN2O4S
Molecular Weight434.45 g/mol
Exact Mass434.07
IUPAC NameN-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cc2c(F)cccc2s1
InChIInChI=1S/C23H15FN2O4S/c24-16-5-3-7-20-15(16)11-21(31-20)23(28)26-17-6-2-1-4-14(17)22(27)25-13-8-9-18-19(10-13)30-12-29-18/h1-11H,12H2,(H,25,27)(H,26,28)
InChIKeyAAGMCRSWWXWRHT-UHFFFAOYSA-N
XLogP5.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 36679235
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113
1-N-(1,3-benzodioxol-5-yl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057439
N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 6219773
N-(1,3-benzodioxol-5-yl)-2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]benzamide
CID 30093549
4-fluoro-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 34746636
N-(2-chlorophenyl)-4-fluoro-1-benzothiophene-2-carboxamide
CID 31495952
N-(1,3-benzodioxol-5-yl)naphthalene-1-carboxamide
CID 1154201
N-(1,3-benzodioxol-5-yl)-2-[(2,2-diphenylacetyl)amino]benzamide
CID 2559897
N-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 2336815
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 2649687
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 38869713

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide (CID 46797275) is N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide is O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cc2c(F)cccc2s1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is AAGMCRSWWXWRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O4S/c24-16-5-3-7-20-15(16)11-21(31-20)23(28)26-17-6-2-1-4-14(17)22(27)25-13-8-9-18-19(10-13)30-12-29-18/h1-11H,12H2,(H,25,27)(H,26,28).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide?
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 434.45 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46797275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).