4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol

C24H23N3O3S2 — CID 21011851

About 4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol

4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol (PubChem CID 21011851) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

• Compound Name: 4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
• PubChem CID: 21011851
• Molecular Formula: C24H23N3O3S2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.12
• IUPAC Name: 4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
• SMILES: CCS(=O)(=O)c1ccc(O)c(Nc2ncnc3scc(-c4ccc5c(c4)CCCC5)c23)c1
• InChI: InChI=1S/C24H23N3O3S2/c1-2-32(29,30)18-9-10-21(28)20(12-18)27-23-22-19(13-31-24(22)26-14-25-23)17-8-7-15-5-3-4-6-16(15)11-17/h7-14,28H,2-6H2,1H3,(H,25,26,27)
• InChIKey: GZIVHGVFEIVRSF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.48
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 4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?

The IUPAC name of 4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol (CID 21011851) is 4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol.

What is the SMILES notation for 4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?

The canonical SMILES for 4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol is CCS(=O)(=O)c1ccc(O)c(Nc2ncnc3scc(-c4ccc5c(c4)CCCC5)c23)c1.

What is the InChIKey of 4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?

The InChIKey is GZIVHGVFEIVRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-2-32(29,30)18-9-10-21(28)20(12-18)27-23-22-19(13-31-24(22)26-14-25-23)17-8-7-15-5-3-4-6-16(15)11-17/h7-14,28H,2-6H2,1H3,(H,25,26,27).

What are the key properties of 4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?

4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 465.60 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 21011851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).