2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one

C25H27ClN4O5S — CID 58762702

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one (PubChem CID 58762702) has the molecular formula C25H27ClN4O5S and a molecular weight of 531.03 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one
• PubChem CID: 58762702
• Molecular Formula: C25H27ClN4O5S
• Molecular Weight: 531.03 g/mol
• Exact Mass: 530.14
• IUPAC Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ncccn4n3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C25H27ClN4O5S/c1-33-19-13-20(34-2)17(26)12-15(19)8-9-25(16-6-3-4-7-16)14-18(31)21(22(32)35-25)36-24-28-23-27-10-5-11-30(23)29-24/h5,10-13,16,31H,3-4,6-9,14H2,1-2H3
• InChIKey: ZPYWPEYOANJAAF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 108.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.03
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one?

The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one (CID 58762702) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one.

What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one?

The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ncccn4n3)C(=O)O2)cc1Cl.

What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one?

The InChIKey is ZPYWPEYOANJAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5S/c1-33-19-13-20(34-2)17(26)12-15(19)8-9-25(16-6-3-4-7-16)14-18(31)21(22(32)35-25)36-24-28-23-27-10-5-11-30(23)29-24/h5,10-13,16,31H,3-4,6-9,14H2,1-2H3.

What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one?

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one has a molecular weight of 531.03 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 58762702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).