4-chloro-2-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol

C19H14ClN3O2S — CID 21011514

About 4-chloro-2-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol

4-chloro-2-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol (PubChem CID 21011514) has the molecular formula C19H14ClN3O2S and a molecular weight of 383.86 g/mol. Its IUPAC name is 4-chloro-2-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

• Compound Name: 4-chloro-2-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
• PubChem CID: 21011514
• Molecular Formula: C19H14ClN3O2S
• Molecular Weight: 383.86 g/mol
• Exact Mass: 383.05
• IUPAC Name: 4-chloro-2-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
• SMILES: COc1ccc(-c2csc3ncnc(Nc4cc(Cl)ccc4O)c23)cc1
• InChI: InChI=1S/C19H14ClN3O2S/c1-25-13-5-2-11(3-6-13)14-9-26-19-17(14)18(21-10-22-19)23-15-8-12(20)4-7-16(15)24/h2-10,24H,1H3,(H,21,22,23)
• InChIKey: YILPWMPITWAQDQ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.86
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-2-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol (CID 21011514) is 4-chloro-2-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol.

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

The canonical SMILES for 4-chloro-2-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol is COc1ccc(-c2csc3ncnc(Nc4cc(Cl)ccc4O)c23)cc1.

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

The InChIKey is YILPWMPITWAQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S/c1-25-13-5-2-11(3-6-13)14-9-26-19-17(14)18(21-10-22-19)23-15-8-12(20)4-7-16(15)24/h2-10,24H,1H3,(H,21,22,23).

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

4-chloro-2-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 383.86 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 21011514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).