5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile

C11H16N2OS — CID 84599426

IUPAC5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile
SMILESCCOCCN(C)Cc1cc(C#N)cs1
InChIInChI=1S/C11H16N2OS/c1-3-14-5-4-13(2)8-11-6-10(7-12)9-15-11/h6,9H,3-5,8H2,1-2H3
InChIKeyDIRDSLWCVQBKMQ-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.09
Rot. Bonds6

About 5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile

5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile (PubChem CID 84599426) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile
PubChem CID84599426
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile
SMILESCCOCCN(C)Cc1cc(C#N)cs1
InChIInChI=1S/C11H16N2OS/c1-3-14-5-4-13(2)8-11-6-10(7-12)9-15-11/h6,9H,3-5,8H2,1-2H3
InChIKeyDIRDSLWCVQBKMQ-UHFFFAOYSA-N
XLogP2.09
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile (CID 84599426) is 5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile is CCOCCN(C)Cc1cc(C#N)cs1.
What is the InChIKey of 5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile?
The InChIKey is DIRDSLWCVQBKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-3-14-5-4-13(2)8-11-6-10(7-12)9-15-11/h6,9H,3-5,8H2,1-2H3.
What are the key properties of 5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile?
5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile has a molecular weight of 224.33 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-ethoxyethyl(methyl)amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 84599426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).