3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide

C20H19ClFNO2S — CID 24678084

IUPAC3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide
SMILESCC(OCCCNC(=O)c1sc2cc(F)ccc2c1Cl)c1ccccc1
InChIInChI=1S/C20H19ClFNO2S/c1-13(14-6-3-2-4-7-14)25-11-5-10-23-20(24)19-18(21)16-9-8-15(22)12-17(16)26-19/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,23,24)
InChIKeyLLZISXMQLXUHRB-UHFFFAOYSA-N
MW391.90 g/mol
LogP5.59
Rot. Bonds7

About 3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 24678084) has the molecular formula C20H19ClFNO2S and a molecular weight of 391.90 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide
PubChem CID24678084
Molecular FormulaC20H19ClFNO2S
Molecular Weight391.90 g/mol
Exact Mass391.08
IUPAC Name3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide
SMILESCC(OCCCNC(=O)c1sc2cc(F)ccc2c1Cl)c1ccccc1
InChIInChI=1S/C20H19ClFNO2S/c1-13(14-6-3-2-4-7-14)25-11-5-10-23-20(24)19-18(21)16-9-8-15(22)12-17(16)26-19/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,23,24)
InChIKeyLLZISXMQLXUHRB-UHFFFAOYSA-N
XLogP5.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 41306578
N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 55663741
5-chloro-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide
CID 46632667
3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 46081901
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 66108609
2,3-dichloro-N-[3-(1-phenylethoxy)propyl]benzamide
CID 75866116
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 51966940
2,4-difluoro-N-[2-oxo-2-[3-(1-phenylethoxy)propylamino]ethyl]benzamide
CID 46536800
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
CID 9087422
3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55629184

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide (CID 24678084) is 3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide is CC(OCCCNC(=O)c1sc2cc(F)ccc2c1Cl)c1ccccc1.
What is the InChIKey of 3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LLZISXMQLXUHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO2S/c1-13(14-6-3-2-4-7-14)25-11-5-10-23-20(24)19-18(21)16-9-8-15(22)12-17(16)26-19/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,23,24).
What are the key properties of 3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 391.90 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24678084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).