1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one

C15H15N3OS — CID 62566188

IUPAC1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one
SMILESO=c1cnn(CCNCc2cccs2)c2ccccc12
InChIInChI=1S/C15H15N3OS/c19-15-11-17-18(14-6-2-1-5-13(14)15)8-7-16-10-12-4-3-9-20-12/h1-6,9,11,16H,7-8,10H2
InChIKeyRSDYZABXESPIEZ-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.25
Rot. Bonds5

About 1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one

1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one (PubChem CID 62566188) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one
PubChem CID62566188
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one
SMILESO=c1cnn(CCNCc2cccs2)c2ccccc12
InChIInChI=1S/C15H15N3OS/c19-15-11-17-18(14-6-2-1-5-13(14)15)8-7-16-10-12-4-3-9-20-12/h1-6,9,11,16H,7-8,10H2
InChIKeyRSDYZABXESPIEZ-UHFFFAOYSA-N
XLogP2.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one?
The IUPAC name of 1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one (CID 62566188) is 1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one.
What is the SMILES notation for 1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one?
The canonical SMILES for 1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one is O=c1cnn(CCNCc2cccs2)c2ccccc12.
What is the InChIKey of 1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one?
The InChIKey is RSDYZABXESPIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c19-15-11-17-18(14-6-2-1-5-13(14)15)8-7-16-10-12-4-3-9-20-12/h1-6,9,11,16H,7-8,10H2.
What are the key properties of 1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one?
1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one has a molecular weight of 285.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one is sourced from PubChem (CID 62566188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).