2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H19BrN2O2S2 — CID 2118683

About 2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2118683) has the molecular formula C22H19BrN2O2S2 and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 2118683
• Molecular Formula: C22H19BrN2O2S2
• Molecular Weight: 487.44 g/mol
• Exact Mass: 486.01
• IUPAC Name: 2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: C[C@H](SCCOc1ccc(Br)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1
• InChI: InChI=1S/C22H19BrN2O2S2/c1-14(28-12-11-27-17-9-7-16(23)8-10-17)20-24-21(26)19-18(13-29-22(19)25-20)15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,24,25,26)/t14-/m0/s1
• InChIKey: BSMWRBFHZOCRRH-AWEZNQCLSA-N
• XLogP: 6.29
• TPSA: 54.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2118683) is 2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@H](SCCOc1ccc(Br)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1.

What is the InChIKey of 2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is BSMWRBFHZOCRRH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19BrN2O2S2/c1-14(28-12-11-27-17-9-7-16(23)8-10-17)20-24-21(26)19-18(13-29-22(19)25-20)15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,24,25,26)/t14-/m0/s1.

What are the key properties of 2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 487.44 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2118683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).