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

C29H21N3O2S — CID 28695432

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

1-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione (PubChem CID 28695432) has the molecular formula C29H21N3O2S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione
• PubChem CID: 28695432
• Molecular Formula: C29H21N3O2S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.14
• IUPAC Name: 1-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione
• SMILES: CC(C)c1ccc(-c2csc3ncnc(Nc4cccc5c4C(=O)c4ccccc4C5=O)c23)cc1
• InChI: InChI=1S/C29H21N3O2S/c1-16(2)17-10-12-18(13-11-17)22-14-35-29-25(22)28(30-15-31-29)32-23-9-5-8-21-24(23)27(34)20-7-4-3-6-19(20)26(21)33/h3-16H,1-2H3,(H,30,31,32)
• InChIKey: CRSXQNPGFWFOJT-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	7.00
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-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione?

The IUPAC name of 1-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione (CID 28695432) is 1-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione.

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

The canonical SMILES for 1-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione is CC(C)c1ccc(-c2csc3ncnc(Nc4cccc5c4C(=O)c4ccccc4C5=O)c23)cc1.

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

The InChIKey is CRSXQNPGFWFOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O2S/c1-16(2)17-10-12-18(13-11-17)22-14-35-29-25(22)28(30-15-31-29)32-23-9-5-8-21-24(23)27(34)20-7-4-3-6-19(20)26(21)33/h3-16H,1-2H3,(H,30,31,32).

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

1-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione has a molecular weight of 475.57 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione is sourced from PubChem (CID 28695432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).