2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol

C21H19N3O3S — CID 21011196

About 2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol

2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol (PubChem CID 21011196) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol
• PubChem CID: 21011196
• Molecular Formula: C21H19N3O3S
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.11
• IUPAC Name: 2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol
• SMILES: COc1ccc(-c2csc3ncnc(Nc4cc(C)ccc4O)c23)cc1OC
• InChI: InChI=1S/C21H19N3O3S/c1-12-4-6-16(25)15(8-12)24-20-19-14(10-28-21(19)23-11-22-20)13-5-7-17(26-2)18(9-13)27-3/h4-11,25H,1-3H3,(H,22,23,24)
• InChIKey: GELJKXKJMKLNBH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 76.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol?

The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol (CID 21011196) is 2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol.

What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol?

The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol is COc1ccc(-c2csc3ncnc(Nc4cc(C)ccc4O)c23)cc1OC.

What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol?

The InChIKey is GELJKXKJMKLNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12-4-6-16(25)15(8-12)24-20-19-14(10-28-21(19)23-11-22-20)13-5-7-17(26-2)18(9-13)27-3/h4-11,25H,1-3H3,(H,22,23,24).

What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol?

2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol has a molecular weight of 393.47 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol is sourced from PubChem (CID 21011196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).