3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione

C27H20ClFN2O2S2 — CID 118384777

IUPAC3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(Cc3cccc(F)c3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C27H20ClFN2O2S2/c28-21-8-1-2-9-23(21)35-25-22(32)15-27(31-26(25)33,18-11-12-34-16-18)24-10-4-7-20(30-24)14-17-5-3-6-19(29)13-17/h1-13,16,25H,14-15H2,(H,31,33)
InChIKeyILJOJSXWWAYUDK-UHFFFAOYSA-N
MW523.05 g/mol
LogP6.02
Rot. Bonds6

About 3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione

3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118384777) has the molecular formula C27H20ClFN2O2S2 and a molecular weight of 523.05 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID118384777
Molecular FormulaC27H20ClFN2O2S2
Molecular Weight523.05 g/mol
Exact Mass522.06
IUPAC Name3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(Cc3cccc(F)c3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C27H20ClFN2O2S2/c28-21-8-1-2-9-23(21)35-25-22(32)15-27(31-26(25)33,18-11-12-34-16-18)24-10-4-7-20(30-24)14-17-5-3-6-19(29)13-17/h1-13,16,25H,14-15H2,(H,31,33)
InChIKeyILJOJSXWWAYUDK-UHFFFAOYSA-N
XLogP6.02
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 118384777) is 3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is O=C1CC(c2ccsc2)(c2cccc(Cc3cccc(F)c3)n2)NC(=O)C1Sc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is ILJOJSXWWAYUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN2O2S2/c28-21-8-1-2-9-23(21)35-25-22(32)15-27(31-26(25)33,18-11-12-34-16-18)24-10-4-7-20(30-24)14-17-5-3-6-19(29)13-17/h1-13,16,25H,14-15H2,(H,31,33).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 523.05 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-6-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118384777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).