3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide

C12H8Cl2FNOS — CID 115636901

IUPAC3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESC=C(Cl)CNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C12H8Cl2FNOS/c1-6(13)5-16-12(17)11-10(14)8-3-2-7(15)4-9(8)18-11/h2-4H,1,5H2,(H,16,17)
InChIKeyDTSDLNRFSIBXRU-UHFFFAOYSA-N
MW304.17 g/mol
LogP4.18
Rot. Bonds3

About 3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide

3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 115636901) has the molecular formula C12H8Cl2FNOS and a molecular weight of 304.17 g/mol. Its IUPAC name is 3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID115636901
Molecular FormulaC12H8Cl2FNOS
Molecular Weight304.17 g/mol
Exact Mass302.97
IUPAC Name3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESC=C(Cl)CNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C12H8Cl2FNOS/c1-6(13)5-16-12(17)11-10(14)8-3-2-7(15)4-9(8)18-11/h2-4H,1,5H2,(H,16,17)
InChIKeyDTSDLNRFSIBXRU-UHFFFAOYSA-N
XLogP4.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 106164712
1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4574974
3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 66170210
3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 66108609
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 51966940
[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium
CID 8533352
3-chloro-N-(2,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 3424498
3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 46081901
3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 55899744
3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 18157083

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide (CID 115636901) is 3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide is C=C(Cl)CNC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is DTSDLNRFSIBXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FNOS/c1-6(13)5-16-12(17)11-10(14)8-3-2-7(15)4-9(8)18-11/h2-4H,1,5H2,(H,16,17).
What are the key properties of 3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 304.17 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 115636901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).