6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide

C16H12FNO2S — CID 115735462

IUPAC6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccccc1O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C16H12FNO2S/c17-12-6-5-10-7-15(21-14(10)8-12)16(20)18-9-11-3-1-2-4-13(11)19/h1-8,19H,9H2,(H,18,20)
InChIKeyVELWFSGXHWGSDF-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.68
Rot. Bonds3

About 6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide

6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 115735462) has the molecular formula C16H12FNO2S and a molecular weight of 301.34 g/mol. Its IUPAC name is 6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID115735462
Molecular FormulaC16H12FNO2S
Molecular Weight301.34 g/mol
Exact Mass301.06
IUPAC Name6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccccc1O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C16H12FNO2S/c17-12-6-5-10-7-15(21-14(10)8-12)16(20)18-9-11-3-1-2-4-13(11)19/h1-8,19H,9H2,(H,18,20)
InChIKeyVELWFSGXHWGSDF-UHFFFAOYSA-N
XLogP3.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 47008465
N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 114309702
6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600
N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104448
6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide
CID 114503955
N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104594
6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 81105182
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 18140560
6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-benzothiophene-2-carboxamide
CID 78913758
N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104542
N-(2-bromophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 78910861
N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 115456008

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 115735462) is 6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide is O=C(NCc1ccccc1O)c1cc2ccc(F)cc2s1.
What is the InChIKey of 6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VELWFSGXHWGSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2S/c17-12-6-5-10-7-15(21-14(10)8-12)16(20)18-9-11-3-1-2-4-13(11)19/h1-8,19H,9H2,(H,18,20).
What are the key properties of 6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 301.34 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 115735462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).