[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

C19H15ClFNO3S — CID 46818217

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1cc2ccccc2s1
InChIInChI=1S/C19H15ClFNO3S/c1-22(10-13-14(20)6-4-7-15(13)21)18(23)11-25-19(24)17-9-12-5-2-3-8-16(12)26-17/h2-9H,10-11H2,1H3
InChIKeyNOXLPBUJASCWDO-UHFFFAOYSA-N
MW391.85 g/mol
LogP4.51
Rot. Bonds5

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 46818217) has the molecular formula C19H15ClFNO3S and a molecular weight of 391.85 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID46818217
Molecular FormulaC19H15ClFNO3S
Molecular Weight391.85 g/mol
Exact Mass391.04
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1cc2ccccc2s1
InChIInChI=1S/C19H15ClFNO3S/c1-22(10-13-14(20)6-4-7-15(13)21)18(23)11-25-19(24)17-9-12-5-2-3-8-16(12)26-17/h2-9H,10-11H2,1H3
InChIKeyNOXLPBUJASCWDO-UHFFFAOYSA-N
XLogP4.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 55315127
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 30474601
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314998
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 55313861
1-(1-benzothiophen-2-yl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 63526814
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 30473677
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18080513
2-(2-chloro-4-fluorophenoxy)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 112778718
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-aminothieno[2,3-b]pyridine-2-carboxylate
CID 75455884
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 55325082
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46608995
[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508104

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 46818217) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1cc2ccccc2s1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is NOXLPBUJASCWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO3S/c1-22(10-13-14(20)6-4-7-15(13)21)18(23)11-25-19(24)17-9-12-5-2-3-8-16(12)26-17/h2-9H,10-11H2,1H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 391.85 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46818217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).