3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine

C21H18N4S — CID 52944550

IUPAC3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine
SMILESC/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1cccs1
InChIInChI=1S/C21H18N4S/c1-15(20-12-7-13-26-20)24-25-21-19(14-16-8-3-2-4-9-16)22-17-10-5-6-11-18(17)23-21/h2-13H,14H2,1H3,(H,23,25)/b24-15+
InChIKeyGWJRUSLURZSEHA-BUVRLJJBSA-N
MW358.47 g/mol
LogP5.12
Rot. Bonds5

About 3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine

3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine (PubChem CID 52944550) has the molecular formula C21H18N4S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine.

Molecular Properties

Compound Name3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine
PubChem CID52944550
Molecular FormulaC21H18N4S
Molecular Weight358.47 g/mol
Exact Mass358.13
IUPAC Name3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine
SMILESC/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1cccs1
InChIInChI=1S/C21H18N4S/c1-15(20-12-7-13-26-20)24-25-21-19(14-16-8-3-2-4-9-16)22-17-10-5-6-11-18(17)23-21/h2-13H,14H2,1H3,(H,23,25)/b24-15+
InChIKeyGWJRUSLURZSEHA-BUVRLJJBSA-N
XLogP5.12
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine?
The IUPAC name of 3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine (CID 52944550) is 3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine.
What is the SMILES notation for 3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine?
The canonical SMILES for 3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine is C/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1cccs1.
What is the InChIKey of 3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine?
The InChIKey is GWJRUSLURZSEHA-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H18N4S/c1-15(20-12-7-13-26-20)24-25-21-19(14-16-8-3-2-4-9-16)22-17-10-5-6-11-18(17)23-21/h2-13H,14H2,1H3,(H,23,25)/b24-15+.
What are the key properties of 3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine?
3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine has a molecular weight of 358.47 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine is sourced from PubChem (CID 52944550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).