N-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine

C16H19N3OS — CID 116793549

IUPACN-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2ccccc2c1COc1cnn(C)c1
InChIInChI=1S/C16H19N3OS/c1-3-17-9-16-14(11-20-12-8-18-19(2)10-12)13-6-4-5-7-15(13)21-16/h4-8,10,17H,3,9,11H2,1-2H3
InChIKeyQSLAWHWIORVMKL-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.32
Rot. Bonds6

About N-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine

N-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine (PubChem CID 116793549) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is N-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine
PubChem CID116793549
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC NameN-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2ccccc2c1COc1cnn(C)c1
InChIInChI=1S/C16H19N3OS/c1-3-17-9-16-14(11-20-12-8-18-19(2)10-12)13-6-4-5-7-15(13)21-16/h4-8,10,17H,3,9,11H2,1-2H3
InChIKeyQSLAWHWIORVMKL-UHFFFAOYSA-N
XLogP3.32
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine (CID 116793549) is N-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine is CCNCc1sc2ccccc2c1COc1cnn(C)c1.
What is the InChIKey of N-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine?
The InChIKey is QSLAWHWIORVMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-3-17-9-16-14(11-20-12-8-18-19(2)10-12)13-6-4-5-7-15(13)21-16/h4-8,10,17H,3,9,11H2,1-2H3.
What are the key properties of N-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine?
N-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine has a molecular weight of 301.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 116793549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).