(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride

C20H21Cl2FN2OS — CID 10938856

IUPAC(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride
SMILESCN(C)CCC[NH+](C(=O)c1sc2cc(F)ccc2c1Cl)c1ccccc1.[Cl-]
InChIInChI=1S/C20H20ClFN2OS.ClH/c1-23(2)11-6-12-24(15-7-4-3-5-8-15)20(25)19-18(21)16-10-9-14(22)13-17(16)26-19;/h3-5,7-10,13H,6,11-12H2,1-2H3;1H
InChIKeyPMOHIDVLIKRHQG-UHFFFAOYSA-N
MW427.37 g/mol
LogP1.01
Rot. Bonds6

About (3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride

(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride (PubChem CID 10938856) has the molecular formula C20H21Cl2FN2OS and a molecular weight of 427.37 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride.

Molecular Properties

Compound Name(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride
PubChem CID10938856
Molecular FormulaC20H21Cl2FN2OS
Molecular Weight427.37 g/mol
Exact Mass426.07
IUPAC Name(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride
SMILESCN(C)CCC[NH+](C(=O)c1sc2cc(F)ccc2c1Cl)c1ccccc1.[Cl-]
InChIInChI=1S/C20H20ClFN2OS.ClH/c1-23(2)11-6-12-24(15-7-4-3-5-8-15)20(25)19-18(21)16-10-9-14(22)13-17(16)26-19;/h3-5,7-10,13H,6,11-12H2,1-2H3;1H
InChIKeyPMOHIDVLIKRHQG-UHFFFAOYSA-N
XLogP1.01
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 41306578
3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide
CID 18190734
3-chloro-6-fluoro-N-methyl-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 71888961
2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 62818654
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594
3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 63940239
3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide
CID 24678084
3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 24502829
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 51966940
3-chloro-N-cyclobutyl-6-fluoro-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 102684482
3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 8503964

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride?
The IUPAC name of (3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride (CID 10938856) is (3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride.
What is the SMILES notation for (3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride?
The canonical SMILES for (3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride is CN(C)CCC[NH+](C(=O)c1sc2cc(F)ccc2c1Cl)c1ccccc1.[Cl-].
What is the InChIKey of (3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride?
The InChIKey is PMOHIDVLIKRHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2OS.ClH/c1-23(2)11-6-12-24(15-7-4-3-5-8-15)20(25)19-18(21)16-10-9-14(22)13-17(16)26-19;/h3-5,7-10,13H,6,11-12H2,1-2H3;1H.
What are the key properties of (3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride?
(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride has a molecular weight of 427.37 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride is sourced from PubChem (CID 10938856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).