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

C23H20FN3O2S2 — CID 26919696

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

(2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 26919696) has the molecular formula C23H20FN3O2S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is (2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• PubChem CID: 26919696
• Molecular Formula: C23H20FN3O2S2
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.10
• IUPAC Name: (2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• SMILES: C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C23H20FN3O2S2/c1-14(21(28)25-11-16-9-5-6-10-18(16)24)30-13-19-26-22(29)20-17(12-31-23(20)27-19)15-7-3-2-4-8-15/h2-10,12,14H,11,13H2,1H3,(H,25,28)(H,26,27,29)/t14-/m0/s1
• InChIKey: LSAANSCYHNXNAL-AWEZNQCLSA-N
• XLogP: 4.73
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 26919696) is (2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

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

The canonical SMILES for (2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCc1ccccc1F.

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

The InChIKey is LSAANSCYHNXNAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20FN3O2S2/c1-14(21(28)25-11-16-9-5-6-10-18(16)24)30-13-19-26-22(29)20-17(12-31-23(20)27-19)15-7-3-2-4-8-15/h2-10,12,14H,11,13H2,1H3,(H,25,28)(H,26,27,29)/t14-/m0/s1.

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

(2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 453.56 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 26919696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).