6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C23H20F3N3O3S2 — CID 157027206

About 6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157027206) has the molecular formula C23H20F3N3O3S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 157027206
• Molecular Formula: C23H20F3N3O3S2
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.09
• IUPAC Name: 6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=C(C(O)c1cccc(SC(F)(F)F)c1)N1CCc2nc(C3(c4cccs4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C23H20F3N3O3S2/c24-23(25,26)34-14-4-1-3-13(11-14)18(30)20(32)29-9-6-16-15(12-29)19(31)28-21(27-16)22(7-8-22)17-5-2-10-33-17/h1-5,10-11,18,30H,6-9,12H2,(H,27,28,31)
• InChIKey: GGKVYCPEFHVZEB-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 157027206) is 6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(C(O)c1cccc(SC(F)(F)F)c1)N1CCc2nc(C3(c4cccs4)CC3)[nH]c(=O)c2C1.

What is the InChIKey of 6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is GGKVYCPEFHVZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3S2/c24-23(25,26)34-14-4-1-3-13(11-14)18(30)20(32)29-9-6-16-15(12-29)19(31)28-21(27-16)22(7-8-22)17-5-2-10-33-17/h1-5,10-11,18,30H,6-9,12H2,(H,27,28,31).

What are the key properties of 6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 507.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157027206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).