2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C29H20F2N4O3S2 — CID 167878757

About 2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167878757) has the molecular formula C29H20F2N4O3S2 and a molecular weight of 574.63 g/mol. Its IUPAC name is 2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 167878757
• Molecular Formula: C29H20F2N4O3S2
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.09
• IUPAC Name: 2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CC(SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1nc(-c2ccc(Oc3ccccc3F)c(F)c2)no1
• InChI: InChI=1S/C29H20F2N4O3S2/c1-16(39-15-24-32-27(36)25-19(14-40-29(25)33-24)17-7-3-2-4-8-17)28-34-26(35-38-28)18-11-12-23(21(31)13-18)37-22-10-6-5-9-20(22)30/h2-14,16H,15H2,1H3,(H,32,33,36)
• InChIKey: VMQXKXFHXALVKK-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 167878757) is 2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CC(SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1nc(-c2ccc(Oc3ccccc3F)c(F)c2)no1.

What is the InChIKey of 2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is VMQXKXFHXALVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N4O3S2/c1-16(39-15-24-32-27(36)25-19(14-40-29(25)33-24)17-7-3-2-4-8-17)28-34-26(35-38-28)18-11-12-23(21(31)13-18)37-22-10-6-5-9-20(22)30/h2-14,16H,15H2,1H3,(H,32,33,36).

What are the key properties of 2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 574.63 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[3-fluoro-4-(2-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167878757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).