1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone

C25H28ClNO2S — CID 59161783

IUPAC1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone
SMILESO=C(CC1C2CC3CC1CC(O)(C3)C2)c1ccc(Cl)nc1SCCc1ccccc1
InChIInChI=1S/C25H28ClNO2S/c26-23-7-6-20(24(27-23)30-9-8-16-4-2-1-3-5-16)22(28)12-21-18-10-17-11-19(21)15-25(29,13-17)14-18/h1-7,17-19,21,29H,8-15H2
InChIKeyPJKGPQDREMWMAX-UHFFFAOYSA-N
MW442.02 g/mol
LogP5.83
Rot. Bonds7

About 1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone

1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone (PubChem CID 59161783) has the molecular formula C25H28ClNO2S and a molecular weight of 442.02 g/mol. Its IUPAC name is 1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone.

Molecular Properties

Compound Name1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone
PubChem CID59161783
Molecular FormulaC25H28ClNO2S
Molecular Weight442.02 g/mol
Exact Mass441.15
IUPAC Name1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone
SMILESO=C(CC1C2CC3CC1CC(O)(C3)C2)c1ccc(Cl)nc1SCCc1ccccc1
InChIInChI=1S/C25H28ClNO2S/c26-23-7-6-20(24(27-23)30-9-8-16-4-2-1-3-5-16)22(28)12-21-18-10-17-11-19(21)15-25(29,13-17)14-18/h1-7,17-19,21,29H,8-15H2
InChIKeyPJKGPQDREMWMAX-UHFFFAOYSA-N
XLogP5.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.02
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone?
The IUPAC name of 1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone (CID 59161783) is 1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone.
What is the SMILES notation for 1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone?
The canonical SMILES for 1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone is O=C(CC1C2CC3CC1CC(O)(C3)C2)c1ccc(Cl)nc1SCCc1ccccc1.
What is the InChIKey of 1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone?
The InChIKey is PJKGPQDREMWMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO2S/c26-23-7-6-20(24(27-23)30-9-8-16-4-2-1-3-5-16)22(28)12-21-18-10-17-11-19(21)15-25(29,13-17)14-18/h1-7,17-19,21,29H,8-15H2.
What are the key properties of 1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone?
1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone has a molecular weight of 442.02 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone is sourced from PubChem (CID 59161783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).