5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H14FN3O3S2 — CID 31707459

About 5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 31707459) has the molecular formula C20H14FN3O3S2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 31707459
• Molecular Formula: C20H14FN3O3S2
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.05
• IUPAC Name: 5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: C[C@@H](Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H14FN3O3S2/c1-11(13-3-2-4-15(9-13)24(26)27)29-20-22-18(25)17-16(10-28-19(17)23-20)12-5-7-14(21)8-6-12/h2-11H,1H3,(H,22,23,25)/t11-/m1/s1
• InChIKey: WLGFVAMABIFERY-LLVKDONJSA-N
• XLogP: 5.55
• TPSA: 88.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 31707459) is 5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@@H](Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is WLGFVAMABIFERY-LLVKDONJSA-N. The full InChI is InChI=1S/C20H14FN3O3S2/c1-11(13-3-2-4-15(9-13)24(26)27)29-20-22-18(25)17-16(10-28-19(17)23-20)12-5-7-14(21)8-6-12/h2-11H,1H3,(H,22,23,25)/t11-/m1/s1.

What are the key properties of 5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 427.48 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 31707459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).