3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane

C24H27N5OS — CID 143628544

About 3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane

3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane (PubChem CID 143628544) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane.

Molecular Properties

• Compound Name: 3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane
• PubChem CID: 143628544
• Molecular Formula: C24H27N5OS
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.19
• IUPAC Name: 3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane
• SMILES: CC.COc1cc(C)cc(Nc2nc3ccccc3nc2NSc2cccc(N)c2)c1
• InChI: InChI=1S/C22H21N5OS.C2H6/c1-14-10-16(13-17(11-14)28-2)24-21-22(26-20-9-4-3-8-19(20)25-21)27-29-18-7-5-6-15(23)12-18;1-2/h3-13H,23H2,1-2H3,(H,24,25)(H,26,27);1-2H3
• InChIKey: PJCKGMBVDVJMMG-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 85.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane?

The IUPAC name of 3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane (CID 143628544) is 3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane.

What is the SMILES notation for 3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane?

The canonical SMILES for 3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane is CC.COc1cc(C)cc(Nc2nc3ccccc3nc2NSc2cccc(N)c2)c1.

What is the InChIKey of 3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane?

The InChIKey is PJCKGMBVDVJMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS.C2H6/c1-14-10-16(13-17(11-14)28-2)24-21-22(26-20-9-4-3-8-19(20)25-21)27-29-18-7-5-6-15(23)12-18;1-2/h3-13H,23H2,1-2H3,(H,24,25)(H,26,27);1-2H3.

What are the key properties of 3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane?

3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane has a molecular weight of 433.58 g/mol, XLogP of 6.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane is sourced from PubChem (CID 143628544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).