[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium

C19H19ClFN2OS+ — CID 8533352

IUPAC[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1ccc(CNC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C19H18ClFN2OS/c1-23(2)11-13-5-3-12(4-6-13)10-22-19(24)18-17(20)15-8-7-14(21)9-16(15)25-18/h3-9H,10-11H2,1-2H3,(H,22,24)/p+1
InChIKeyXMPBOACDGCVVOD-UHFFFAOYSA-O
MW377.89 g/mol
LogP3.27
Rot. Bonds5

About [4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium

[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium (PubChem CID 8533352) has the molecular formula C19H19ClFN2OS+ and a molecular weight of 377.89 g/mol. Its IUPAC name is [4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium.

Molecular Properties

Compound Name[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium
PubChem CID8533352
Molecular FormulaC19H19ClFN2OS+
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1ccc(CNC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C19H18ClFN2OS/c1-23(2)11-13-5-3-12(4-6-13)10-22-19(24)18-17(20)15-8-7-14(21)9-16(15)25-18/h3-9H,10-11H2,1-2H3,(H,22,24)/p+1
InChIKeyXMPBOACDGCVVOD-UHFFFAOYSA-O
XLogP3.27
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium with MolForge

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Related Compounds

3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 55899744
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-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 46081913
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 46475379
3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55890853
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
6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 50846058
dimethyl-[[4-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]azanium
CID 8533507

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium?
The IUPAC name of [4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium (CID 8533352) is [4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium.
What is the SMILES notation for [4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium?
The canonical SMILES for [4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium is C[NH+](C)Cc1ccc(CNC(=O)c2sc3cc(F)ccc3c2Cl)cc1.
What is the InChIKey of [4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium?
The InChIKey is XMPBOACDGCVVOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18ClFN2OS/c1-23(2)11-13-5-3-12(4-6-13)10-22-19(24)18-17(20)15-8-7-14(21)9-16(15)25-18/h3-9H,10-11H2,1-2H3,(H,22,24)/p+1.
What are the key properties of [4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium?
[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium has a molecular weight of 377.89 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium is sourced from PubChem (CID 8533352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).