N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C16H13BrFNOS — CID 112725710

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cc(Br)ccc1F)C1Cc2ccccc2S1
InChIInChI=1S/C16H13BrFNOS/c17-12-5-6-13(18)11(7-12)9-19-16(20)15-8-10-3-1-2-4-14(10)21-15/h1-7,15H,8-9H2,(H,19,20)
InChIKeyZFXJUQXBUZHRJE-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.92
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 112725710) has the molecular formula C16H13BrFNOS and a molecular weight of 366.26 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID112725710
Molecular FormulaC16H13BrFNOS
Molecular Weight366.26 g/mol
Exact Mass364.99
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cc(Br)ccc1F)C1Cc2ccccc2S1
InChIInChI=1S/C16H13BrFNOS/c17-12-5-6-13(18)11(7-12)9-19-16(20)15-8-10-3-1-2-4-14(10)21-15/h1-7,15H,8-9H2,(H,19,20)
InChIKeyZFXJUQXBUZHRJE-UHFFFAOYSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51311123
N-[(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 86868026
N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55801902
(2R)-N-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40804538
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 113221726
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
N-[(2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 60565621
N-(4-bromo-2-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 112723306
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18140584
N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214512

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 112725710) is N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(NCc1cc(Br)ccc1F)C1Cc2ccccc2S1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is ZFXJUQXBUZHRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNOS/c17-12-5-6-13(18)11(7-12)9-19-16(20)15-8-10-3-1-2-4-14(10)21-15/h1-7,15H,8-9H2,(H,19,20).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 366.26 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 112725710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).