3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide

C19H17ClF2N2OS — CID 51966940

IUPAC3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCN(C)[C@H](CNC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(F)cc1
InChIInChI=1S/C19H17ClF2N2OS/c1-24(2)15(11-3-5-12(21)6-4-11)10-23-19(25)18-17(20)14-8-7-13(22)9-16(14)26-18/h3-9,15H,10H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyABOMHOFFTWOTKW-OAHLLOKOSA-N
MW394.87 g/mol
LogP4.87
Rot. Bonds5

About 3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide

3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 51966940) has the molecular formula C19H17ClF2N2OS and a molecular weight of 394.87 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID51966940
Molecular FormulaC19H17ClF2N2OS
Molecular Weight394.87 g/mol
Exact Mass394.07
IUPAC Name3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCN(C)[C@H](CNC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(F)cc1
InChIInChI=1S/C19H17ClF2N2OS/c1-24(2)15(11-3-5-12(21)6-4-11)10-23-19(25)18-17(20)14-8-7-13(22)9-16(14)26-18/h3-9,15H,10H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyABOMHOFFTWOTKW-OAHLLOKOSA-N
XLogP4.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

3-chloro-N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 32631497
3-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 35573678
3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 66108609
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-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
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369973
3-chloro-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 43843611
N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 41306578
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium
CID 8533352

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 51966940) is 3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide is CN(C)[C@H](CNC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is ABOMHOFFTWOTKW-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17ClF2N2OS/c1-24(2)15(11-3-5-12(21)6-4-11)10-23-19(25)18-17(20)14-8-7-13(22)9-16(14)26-18/h3-9,15H,10H2,1-2H3,(H,23,25)/t15-/m1/s1.
What are the key properties of 3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 394.87 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51966940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).