5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C22H26FN3O2S — CID 42839595

About 5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839595) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 42839595
• Molecular Formula: C22H26FN3O2S
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.17
• IUPAC Name: 5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: C=CC(C)(O)CN(Cc1nc2scc(-c3ccccc3F)c2c(=O)[nH]1)CC(C)C
• InChI: InChI=1S/C22H26FN3O2S/c1-5-22(4,28)13-26(10-14(2)3)11-18-24-20(27)19-16(12-29-21(19)25-18)15-8-6-7-9-17(15)23/h5-9,12,14,28H,1,10-11,13H2,2-4H3,(H,24,25,27)
• InChIKey: IQHMPJIFFWMVEO-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839595) is 5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is C=CC(C)(O)CN(Cc1nc2scc(-c3ccccc3F)c2c(=O)[nH]1)CC(C)C.

What is the InChIKey of 5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is IQHMPJIFFWMVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-5-22(4,28)13-26(10-14(2)3)11-18-24-20(27)19-16(12-29-21(19)25-18)15-8-6-7-9-17(15)23/h5-9,12,14,28H,1,10-11,13H2,2-4H3,(H,24,25,27).

What are the key properties of 5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 415.53 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).