N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C20H20ClFN2OS — CID 41306578

IUPACN-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCN(CCCNC(=O)c1sc2cc(F)ccc2c1Cl)Cc1ccccc1
InChIInChI=1S/C20H20ClFN2OS/c1-24(13-14-6-3-2-4-7-14)11-5-10-23-20(25)19-18(21)16-9-8-15(22)12-17(16)26-19/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,23,25)
InChIKeyPDYHPJBJBYQOBT-UHFFFAOYSA-N
MW390.91 g/mol
LogP4.95
Rot. Bonds7

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

N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 41306578) has the molecular formula C20H20ClFN2OS and a molecular weight of 390.91 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID41306578
Molecular FormulaC20H20ClFN2OS
Molecular Weight390.91 g/mol
Exact Mass390.10
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCN(CCCNC(=O)c1sc2cc(F)ccc2c1Cl)Cc1ccccc1
InChIInChI=1S/C20H20ClFN2OS/c1-24(13-14-6-3-2-4-7-14)11-5-10-23-20(25)19-18(21)16-9-8-15(22)12-17(16)26-19/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,23,25)
InChIKeyPDYHPJBJBYQOBT-UHFFFAOYSA-N
XLogP4.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.95
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-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 55663741
3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide
CID 24678084
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-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 46475379
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 51966940
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 29478462
N-[3-[benzyl(methyl)amino]propyl]-2-fluorobenzamide
CID 110444087
3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55629184
3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 66108609
3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide
CID 18190734

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 41306578) is N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is CN(CCCNC(=O)c1sc2cc(F)ccc2c1Cl)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is PDYHPJBJBYQOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2OS/c1-24(13-14-6-3-2-4-7-14)11-5-10-23-20(25)19-18(21)16-9-8-15(22)12-17(16)26-19/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,23,25).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 390.91 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41306578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).