N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide

C28H30N6O3S — CID 143442759

About N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide

N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide (PubChem CID 143442759) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide
• PubChem CID: 143442759
• Molecular Formula: C28H30N6O3S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.21
• IUPAC Name: N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide
• SMILES: COc1cc(Nc2nc3ccccc3nc2N2C=S2c2cc(NC(=O)CN(C)C)ccc2C)cc(OC)c1
• InChI: InChI=1S/C28H30N6O3S/c1-18-10-11-19(29-26(35)16-33(2)3)14-25(18)38-17-34(38)28-27(31-23-8-6-7-9-24(23)32-28)30-20-12-21(36-4)15-22(13-20)37-5/h6-15,17H,16H2,1-5H3,(H,29,35)(H,30,31)
• InChIKey: YPVLHJTUVVWJIT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 91.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide?

The IUPAC name of N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide (CID 143442759) is N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide.

What is the SMILES notation for N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide?

The canonical SMILES for N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide is COc1cc(Nc2nc3ccccc3nc2N2C=S2c2cc(NC(=O)CN(C)C)ccc2C)cc(OC)c1.

What is the InChIKey of N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide?

The InChIKey is YPVLHJTUVVWJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-18-10-11-19(29-26(35)16-33(2)3)14-25(18)38-17-34(38)28-27(31-23-8-6-7-9-24(23)32-28)30-20-12-21(36-4)15-22(13-20)37-5/h6-15,17H,16H2,1-5H3,(H,29,35)(H,30,31).

What are the key properties of N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide?

N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide has a molecular weight of 530.65 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-1λ4-thia-2-azacycloprop-3-en-1-yl]-4-methylphenyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 143442759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).