N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide

C17H14FNO4S2 — CID 46650848

IUPACN-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc3c(F)cccc3s2)c1
InChIInChI=1S/C17H14FNO4S2/c1-2-25(22,23)10-6-7-14(20)13(8-10)19-17(21)16-9-11-12(18)4-3-5-15(11)24-16/h3-9,20H,2H2,1H3,(H,19,21)
InChIKeyPQCJOPWYKUOKMD-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.79
Rot. Bonds4

About N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide

N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 46650848) has the molecular formula C17H14FNO4S2 and a molecular weight of 379.43 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide
PubChem CID46650848
Molecular FormulaC17H14FNO4S2
Molecular Weight379.43 g/mol
Exact Mass379.03
IUPAC NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc3c(F)cccc3s2)c1
InChIInChI=1S/C17H14FNO4S2/c1-2-25(22,23)10-6-7-14(20)13(8-10)19-17(21)16-9-11-12(18)4-3-5-15(11)24-16/h3-9,20H,2H2,1H3,(H,19,21)
InChIKeyPQCJOPWYKUOKMD-UHFFFAOYSA-N
XLogP3.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 31931032
3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 31618494
4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 36679235
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 8838723
2,4-dichloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-fluorobenzamide
CID 51206951
N-(2-chlorophenyl)-4-fluoro-1-benzothiophene-2-carboxamide
CID 31495952
4-fluoro-N-(2-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 31509000
4-fluoro-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9166306
N-[5-(ethylcarbamoyl)-2-methylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 55782825
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-iodobenzamide
CID 78794976
3-(dimethylamino)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 31618429
methyl N-(5-ethylsulfonyl-2-hydroxyphenyl)carbamate
CID 71211128

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide (CID 46650848) is N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc3c(F)cccc3s2)c1.
What is the InChIKey of N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is PQCJOPWYKUOKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4S2/c1-2-25(22,23)10-6-7-14(20)13(8-10)19-17(21)16-9-11-12(18)4-3-5-15(11)24-16/h3-9,20H,2H2,1H3,(H,19,21).
What are the key properties of N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide?
N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 379.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46650848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).