N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide

C12H11ClFNOS — CID 81104759

IUPACN-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(CCCl)C(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H11ClFNOS/c1-15(5-4-13)12(16)11-6-8-2-3-9(14)7-10(8)17-11/h2-3,6-7H,4-5H2,1H3
InChIKeyGLWXHOHVNDEYSV-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.35
Rot. Bonds3

About N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide

N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 81104759) has the molecular formula C12H11ClFNOS and a molecular weight of 271.74 g/mol. Its IUPAC name is N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID81104759
Molecular FormulaC12H11ClFNOS
Molecular Weight271.74 g/mol
Exact Mass271.02
IUPAC NameN-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(CCCl)C(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H11ClFNOS/c1-15(5-4-13)12(16)11-6-8-2-3-9(14)7-10(8)17-11/h2-3,6-7H,4-5H2,1H3
InChIKeyGLWXHOHVNDEYSV-UHFFFAOYSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
CID 107491958
N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 78915934
N,N-diethyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 78911895
6-fluoro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 29199446
N-(2-bromoethyl)-N-cyclobutyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 102872984
N-cyclopropyl-6-fluoro-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 81104105
6-fluoro-N-propyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 78970566
1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one
CID 115788013
6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 81105182
6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600
N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 115456008
1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one
CID 114978567

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide (CID 81104759) is N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide is CN(CCCl)C(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is GLWXHOHVNDEYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNOS/c1-15(5-4-13)12(16)11-6-8-2-3-9(14)7-10(8)17-11/h2-3,6-7H,4-5H2,1H3.
What are the key properties of N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 271.74 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 81104759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).