5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C22H14FN5O4S2 — CID 4790684

About 5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 4790684) has the molecular formula C22H14FN5O4S2 and a molecular weight of 495.52 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 4790684
• Molecular Formula: C22H14FN5O4S2
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.05
• IUPAC Name: 5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: Cn1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2scc(-c3ccc(F)cc3)c2c1=O
• InChI: InChI=1S/C22H14FN5O4S2/c1-27-21(29)18-16(12-2-6-14(23)7-3-12)10-33-20(18)24-22(27)34-11-17-25-26-19(32-17)13-4-8-15(9-5-13)28(30)31/h2-10H,11H2,1H3
• InChIKey: DPEMNSBUNOEYCO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 116.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 4790684) is 5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cn1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2scc(-c3ccc(F)cc3)c2c1=O.

What is the InChIKey of 5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is DPEMNSBUNOEYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5O4S2/c1-27-21(29)18-16(12-2-6-14(23)7-3-12)10-33-20(18)24-22(27)34-11-17-25-26-19(32-17)13-4-8-15(9-5-13)28(30)31/h2-10H,11H2,1H3.

What are the key properties of 5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 495.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4790684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).