6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione

C20H13BrClFN2O2S2 — CID 135381209

IUPAC6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(Br)n2)NC(=O)C1Sc1ccc(F)cc1Cl
InChIInChI=1S/C20H13BrClFN2O2S2/c21-17-3-1-2-16(24-17)20(11-6-7-28-10-11)9-14(26)18(19(27)25-20)29-15-5-4-12(23)8-13(15)22/h1-8,10,18H,9H2,(H,25,27)
InChIKeyBJIQEKSMSATHGA-UHFFFAOYSA-N
MW511.83 g/mol
LogP5.19
Rot. Bonds4

About 6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione

6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 135381209) has the molecular formula C20H13BrClFN2O2S2 and a molecular weight of 511.83 g/mol. Its IUPAC name is 6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID135381209
Molecular FormulaC20H13BrClFN2O2S2
Molecular Weight511.83 g/mol
Exact Mass509.93
IUPAC Name6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1CC(c2ccsc2)(c2cccc(Br)n2)NC(=O)C1Sc1ccc(F)cc1Cl
InChIInChI=1S/C20H13BrClFN2O2S2/c21-17-3-1-2-16(24-17)20(11-6-7-28-10-11)9-14(26)18(19(27)25-20)29-15-5-4-12(23)8-13(15)22/h1-8,10,18H,9H2,(H,25,27)
InChIKeyBJIQEKSMSATHGA-UHFFFAOYSA-N
XLogP5.19
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (CID 135381209) is 6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is O=C1CC(c2ccsc2)(c2cccc(Br)n2)NC(=O)C1Sc1ccc(F)cc1Cl.
What is the InChIKey of 6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is BJIQEKSMSATHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClFN2O2S2/c21-17-3-1-2-16(24-17)20(11-6-7-28-10-11)9-14(26)18(19(27)25-20)29-15-5-4-12(23)8-13(15)22/h1-8,10,18H,9H2,(H,25,27).
What are the key properties of 6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 511.83 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-2-pyridinyl)-3-(2-chloro-4-fluorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 135381209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).