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

C27H19Cl2FN2O2S2 — CID 118384464

IUPAC6-[6-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(Cc3ccc(Cl)c(F)c3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C27H19Cl2FN2O2S2/c28-19-9-8-16(13-21(19)30)12-18-4-3-7-24(31-18)27(17-10-11-35-15-17)14-22(33)25(26(34)32-27)36-23-6-2-1-5-20(23)29/h1-11,13,15,25H,12,14H2,(H,32,34)
InChIKeyGLPZHTDABJKPKU-UHFFFAOYSA-N
MW557.50 g/mol
LogP6.67
Rot. Bonds6

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

6-[6-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118384464) has the molecular formula C27H19Cl2FN2O2S2 and a molecular weight of 557.50 g/mol. Its IUPAC name is 6-[6-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name6-[6-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID118384464
Molecular FormulaC27H19Cl2FN2O2S2
Molecular Weight557.50 g/mol
Exact Mass556.02
IUPAC Name6-[6-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(Cc3ccc(Cl)c(F)c3)n2)NC(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C27H19Cl2FN2O2S2/c28-19-9-8-16(13-21(19)30)12-18-4-3-7-24(31-18)27(17-10-11-35-15-17)14-22(33)25(26(34)32-27)36-23-6-2-1-5-20(23)29/h1-11,13,15,25H,12,14H2,(H,32,34)
InChIKeyGLPZHTDABJKPKU-UHFFFAOYSA-N
XLogP6.67
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 56.67
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 6-[6-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 6-[6-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (CID 118384464) is 6-[6-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 6-[6-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 6-[6-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is O=C1CC(c2ccsc2)(c2cccc(Cc3ccc(Cl)c(F)c3)n2)NC(=O)C1Sc1ccccc1Cl.
What is the InChIKey of 6-[6-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is GLPZHTDABJKPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2FN2O2S2/c28-19-9-8-16(13-21(19)30)12-18-4-3-7-24(31-18)27(17-10-11-35-15-17)14-22(33)25(26(34)32-27)36-23-6-2-1-5-20(23)29/h1-11,13,15,25H,12,14H2,(H,32,34).
What are the key properties of 6-[6-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
6-[6-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 557.50 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118384464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).