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

C27H21ClFN3O2S2 — CID 118384454

IUPAC3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(NCc3ccc(F)cc3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C27H21ClFN3O2S2/c28-20-4-1-2-5-22(20)36-25-21(33)14-27(32-26(25)34,18-12-13-35-16-18)23-6-3-7-24(31-23)30-15-17-8-10-19(29)11-9-17/h1-13,16,25H,14-15H2,(H,30,31)(H,32,34)
InChIKeyZUDJEVNHLXLPSX-UHFFFAOYSA-N
MW538.07 g/mol
LogP6.04
Rot. Bonds7

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

3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118384454) has the molecular formula C27H21ClFN3O2S2 and a molecular weight of 538.07 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID118384454
Molecular FormulaC27H21ClFN3O2S2
Molecular Weight538.07 g/mol
Exact Mass537.07
IUPAC Name3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(NCc3ccc(F)cc3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C27H21ClFN3O2S2/c28-20-4-1-2-5-22(20)36-25-21(33)14-27(32-26(25)34,18-12-13-35-16-18)23-6-3-7-24(31-23)30-15-17-8-10-19(29)11-9-17/h1-13,16,25H,14-15H2,(H,30,31)(H,32,34)
InChIKeyZUDJEVNHLXLPSX-UHFFFAOYSA-N
XLogP6.04
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 118384454) is 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is O=C1CC(c2ccsc2)(c2cccc(NCc3ccc(F)cc3)n2)NC(=O)C1Sc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is ZUDJEVNHLXLPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O2S2/c28-20-4-1-2-5-22(20)36-25-21(33)14-27(32-26(25)34,18-12-13-35-16-18)23-6-3-7-24(31-23)30-15-17-8-10-19(29)11-9-17/h1-13,16,25H,14-15H2,(H,30,31)(H,32,34).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 538.07 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118384454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).