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

C23H19ClFN3O2S2 — CID 26634037

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

(2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]propanamide (PubChem CID 26634037) has the molecular formula C23H19ClFN3O2S2 and a molecular weight of 488.01 g/mol. Its IUPAC name is (2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]propanamide
• PubChem CID: 26634037
• Molecular Formula: C23H19ClFN3O2S2
• Molecular Weight: 488.01 g/mol
• Exact Mass: 487.06
• IUPAC Name: (2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]propanamide
• SMILES: C[C@H](SCc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C23H19ClFN3O2S2/c1-13(21(29)26-10-15-4-2-3-5-18(15)24)31-12-19-27-22(30)20-17(11-32-23(20)28-19)14-6-8-16(25)9-7-14/h2-9,11,13H,10,12H2,1H3,(H,26,29)(H,27,28,30)/t13-/m0/s1
• InChIKey: MIJBMESKQIBZAZ-ZDUSSCGKSA-N
• XLogP: 5.38
• 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	488.01
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]propanamide (CID 26634037) is (2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]propanamide.

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

The canonical SMILES for (2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]propanamide is C[C@H](SCc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)C(=O)NCc1ccccc1Cl.

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

The InChIKey is MIJBMESKQIBZAZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19ClFN3O2S2/c1-13(21(29)26-10-15-4-2-3-5-18(15)24)31-12-19-27-22(30)20-17(11-32-23(20)28-19)14-6-8-16(25)9-7-14/h2-9,11,13H,10,12H2,1H3,(H,26,29)(H,27,28,30)/t13-/m0/s1.

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

(2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]propanamide has a molecular weight of 488.01 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]propanamide is sourced from PubChem (CID 26634037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).