N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

C15H17N3S — CID 166210882

IUPACN-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine
SMILESCN(CCc1cn[nH]c1)Cc1csc2ccccc12
InChIInChI=1S/C15H17N3S/c1-18(7-6-12-8-16-17-9-12)10-13-11-19-15-5-3-2-4-14(13)15/h2-5,8-9,11H,6-7,10H2,1H3,(H,16,17)
InChIKeyGMXNQOORQNYEQS-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.30
Rot. Bonds5

About N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine (PubChem CID 166210882) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine
PubChem CID166210882
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine
SMILESCN(CCc1cn[nH]c1)Cc1csc2ccccc12
InChIInChI=1S/C15H17N3S/c1-18(7-6-12-8-16-17-9-12)10-13-11-19-15-5-3-2-4-14(13)15/h2-5,8-9,11H,6-7,10H2,1H3,(H,16,17)
InChIKeyGMXNQOORQNYEQS-UHFFFAOYSA-N
XLogP3.30
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea
CID 47071984
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 63737038
N-(1-benzothiophen-3-ylmethyl)-2,2,2-trifluoro-N-methylethanamine
CID 115257994
2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 63737039
methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate
CID 55703451
1-N-[2-(1-benzothiophen-3-yl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136311
3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 138045748
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-N,2-dimethylpropan-1-amine
CID 126804186
N-(1-benzothiophen-3-ylmethyl)-1-(1H-pyrazol-4-yl)ethanamine
CID 113339139
(E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid
CID 115237240

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine (CID 166210882) is N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine is CN(CCc1cn[nH]c1)Cc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine?
The InChIKey is GMXNQOORQNYEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-18(7-6-12-8-16-17-9-12)10-13-11-19-15-5-3-2-4-14(13)15/h2-5,8-9,11H,6-7,10H2,1H3,(H,16,17).
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine?
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine has a molecular weight of 271.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)ethanamine is sourced from PubChem (CID 166210882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).