N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C23H20FN3O2S2 — CID 26795947

About N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 26795947) has the molecular formula C23H20FN3O2S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• PubChem CID: 26795947
• Molecular Formula: C23H20FN3O2S2
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.10
• IUPAC Name: N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• SMILES: O=C(CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)NCCc1ccc(F)cc1
• InChI: InChI=1S/C23H20FN3O2S2/c24-17-8-6-15(7-9-17)10-11-25-20(28)14-30-13-19-26-22(29)21-18(12-31-23(21)27-19)16-4-2-1-3-5-16/h1-9,12H,10-11,13-14H2,(H,25,28)(H,26,27,29)
• InChIKey: VWTRMSGFRXPMCF-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 26795947) is N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is O=C(CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)NCCc1ccc(F)cc1.

What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The InChIKey is VWTRMSGFRXPMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S2/c24-17-8-6-15(7-9-17)10-11-25-20(28)14-30-13-19-26-22(29)21-18(12-31-23(21)27-19)16-4-2-1-3-5-16/h1-9,12H,10-11,13-14H2,(H,25,28)(H,26,27,29).

What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 453.56 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 26795947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).