N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C23H19F2N3O2S2 — CID 112764163

About N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 112764163) has the molecular formula C23H19F2N3O2S2 and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• PubChem CID: 112764163
• Molecular Formula: C23H19F2N3O2S2
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.09
• IUPAC Name: N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• SMILES: CC(NC(=O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C23H19F2N3O2S2/c1-13(15-7-8-17(24)18(25)9-15)26-20(29)12-31-11-19-27-22(30)21-16(10-32-23(21)28-19)14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,26,29)(H,27,28,30)
• InChIKey: PJXJJXZAONJRGS-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 112764163) is N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is CC(NC(=O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccc(F)c(F)c1.

What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The InChIKey is PJXJJXZAONJRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O2S2/c1-13(15-7-8-17(24)18(25)9-15)26-20(29)12-31-11-19-27-22(30)21-16(10-32-23(21)28-19)14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,26,29)(H,27,28,30).

What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 471.55 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 112764163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).