3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H19FN4O2S2 — CID 16502372

About 3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 16502372) has the molecular formula C25H19FN4O2S2 and a molecular weight of 490.59 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 16502372
• Molecular Formula: C25H19FN4O2S2
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.09
• IUPAC Name: 3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=c1c2c3c(sc2nc(SCc2nnc(-c4ccccc4)o2)n1-c1ccccc1F)CCCC3
• InChI: InChI=1S/C25H19FN4O2S2/c26-17-11-5-6-12-18(17)30-24(31)21-16-10-4-7-13-19(16)34-23(21)27-25(30)33-14-20-28-29-22(32-20)15-8-2-1-3-9-15/h1-3,5-6,8-9,11-12H,4,7,10,13-14H2
• InChIKey: RPBPEHLBAJMRNC-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 73.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 16502372) is 3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2nc(SCc2nnc(-c4ccccc4)o2)n1-c1ccccc1F)CCCC3.

What is the InChIKey of 3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is RPBPEHLBAJMRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2S2/c26-17-11-5-6-12-18(17)30-24(31)21-16-10-4-7-13-19(16)34-23(21)27-25(30)33-14-20-28-29-22(32-20)15-8-2-1-3-9-15/h1-3,5-6,8-9,11-12H,4,7,10,13-14H2.

What are the key properties of 3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 490.59 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16502372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).