1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione

C28H19N3O2S — CID 28695438

About 1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione

1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione (PubChem CID 28695438) has the molecular formula C28H19N3O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione
• PubChem CID: 28695438
• Molecular Formula: C28H19N3O2S
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.12
• IUPAC Name: 1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione
• SMILES: Cc1ccc(-c2c(C)sc3ncnc(Nc4cccc5c4C(=O)c4ccccc4C5=O)c23)cc1
• InChI: InChI=1S/C28H19N3O2S/c1-15-10-12-17(13-11-15)22-16(2)34-28-24(22)27(29-14-30-28)31-21-9-5-8-20-23(21)26(33)19-7-4-3-6-18(19)25(20)32/h3-14H,1-2H3,(H,29,30,31)
• InChIKey: WWWKNPJFBDGEEH-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione?

The IUPAC name of 1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione (CID 28695438) is 1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione.

What is the SMILES notation for 1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione?

The canonical SMILES for 1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione is Cc1ccc(-c2c(C)sc3ncnc(Nc4cccc5c4C(=O)c4ccccc4C5=O)c23)cc1.

What is the InChIKey of 1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione?

The InChIKey is WWWKNPJFBDGEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O2S/c1-15-10-12-17(13-11-15)22-16(2)34-28-24(22)27(29-14-30-28)31-21-9-5-8-20-23(21)26(33)19-7-4-3-6-18(19)25(20)32/h3-14H,1-2H3,(H,29,30,31).

What are the key properties of 1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione?

1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione has a molecular weight of 461.55 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione is sourced from PubChem (CID 28695438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).