methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate

C19H19NO2S — CID 55703451

IUPACmethyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)Cc2csc3ccccc23)cc1
InChIInChI=1S/C19H19NO2S/c1-20(11-14-7-9-15(10-8-14)19(21)22-2)12-16-13-23-18-6-4-3-5-17(16)18/h3-10,13H,11-12H2,1-2H3
InChIKeyFJKAKELVFIGJKT-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.32
Rot. Bonds5

About methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate

methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate (PubChem CID 55703451) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate
PubChem CID55703451
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Namemethyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)Cc2csc3ccccc23)cc1
InChIInChI=1S/C19H19NO2S/c1-20(11-14-7-9-15(10-8-14)19(21)22-2)12-16-13-23-18-6-4-3-5-17(16)18/h3-10,13H,11-12H2,1-2H3
InChIKeyFJKAKELVFIGJKT-UHFFFAOYSA-N
XLogP4.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
CID 60646503
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate
CID 87005569
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 63737039
methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate
CID 55025135
(E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid
CID 115237240
methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate
CID 122246571
methyl 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 43216141
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-N,2-dimethylpropan-1-amine
CID 126804186

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate (CID 55703451) is methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C)Cc2csc3ccccc23)cc1.
What is the InChIKey of methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate?
The InChIKey is FJKAKELVFIGJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-20(11-14-7-9-15(10-8-14)19(21)22-2)12-16-13-23-18-6-4-3-5-17(16)18/h3-10,13H,11-12H2,1-2H3.
What are the key properties of methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate?
methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate has a molecular weight of 325.43 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 55703451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).