3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine

C21H18N4S — CID 52947522

IUPAC3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine
SMILESCc1ccsc1/C=N/Nc1nc2ccccc2nc1Cc1ccccc1
InChIInChI=1S/C21H18N4S/c1-15-11-12-26-20(15)14-22-25-21-19(13-16-7-3-2-4-8-16)23-17-9-5-6-10-18(17)24-21/h2-12,14H,13H2,1H3,(H,24,25)/b22-14+
InChIKeyORZSUUIBWKRSJB-HYARGMPZSA-N
MW358.47 g/mol
LogP5.04
Rot. Bonds5

About 3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine

3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine (PubChem CID 52947522) has the molecular formula C21H18N4S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine.

Molecular Properties

Compound Name3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine
PubChem CID52947522
Molecular FormulaC21H18N4S
Molecular Weight358.47 g/mol
Exact Mass358.13
IUPAC Name3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine
SMILESCc1ccsc1/C=N/Nc1nc2ccccc2nc1Cc1ccccc1
InChIInChI=1S/C21H18N4S/c1-15-11-12-26-20(15)14-22-25-21-19(13-16-7-3-2-4-8-16)23-17-9-5-6-10-18(17)24-21/h2-12,14H,13H2,1H3,(H,24,25)/b22-14+
InChIKeyORZSUUIBWKRSJB-HYARGMPZSA-N
XLogP5.04
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 ≤ 55.04
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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Related Compounds

3-Methylthiophene-2-carbaldehyde methyl(quinoxalin-2-yl)hydrazone
CID 9676936
3-benzyl-N-(methylideneamino)quinoxalin-2-amine
CID 46945876
3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine
CID 52940789
3-benzyl-N-[(E)-1-thiophen-2-ylethylideneamino]quinoxalin-2-amine
CID 52944550
3-benzyl-N-[(E)-benzylideneamino]quinoxalin-2-amine
CID 52949864
5-Methyl-2-thiophenecarbaldehyde 2-quinolinylhydrazone
CID 9556284
3-methyl-2-thiophenecarbaldehyde N-[3-(trifluoromethyl)-2-quinoxalinyl]hydrazone
CID 9638913
N-[(E)-benzylideneamino]-3-methylquinoxalin-2-amine
CID 12104636
N-[(E)-thiophen-2-ylmethylideneamino]quinolin-2-amine
CID 9552095
3-Methyl-2-thiophenecarbaldehyde 2-quinolinylhydrazone
CID 9556272
2-Thiophenecarbaldehyde (3,7-dimethyl-2-quinolinyl)hydrazone
CID 5334902
2-[(2E)-2-(4-fluorobenzylidene)hydrazinyl]-3-methylquinoxaline
CID 9567199

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine?
The IUPAC name of 3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine (CID 52947522) is 3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine.
What is the SMILES notation for 3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine?
The canonical SMILES for 3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine is Cc1ccsc1/C=N/Nc1nc2ccccc2nc1Cc1ccccc1.
What is the InChIKey of 3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine?
The InChIKey is ORZSUUIBWKRSJB-HYARGMPZSA-N. The full InChI is InChI=1S/C21H18N4S/c1-15-11-12-26-20(15)14-22-25-21-19(13-16-7-3-2-4-8-16)23-17-9-5-6-10-18(17)24-21/h2-12,14H,13H2,1H3,(H,24,25)/b22-14+.
What are the key properties of 3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine?
3-benzyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine has a molecular weight of 358.47 g/mol, XLogP of 5.04, 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)-(3-methylthiophen-2-yl)methylideneamino]quinoxalin-2-amine is sourced from PubChem (CID 52947522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).