6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione

C23H20BrClN2O2S — CID 123915522

IUPAC6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESCN1C(=O)C(CCc2ccccc2Cl)C(=O)CC1(c1ccsc1)c1cccc(Br)n1
InChIInChI=1S/C23H20BrClN2O2S/c1-27-22(29)17(10-9-15-5-2-3-6-18(15)25)19(28)13-23(27,16-11-12-30-14-16)20-7-4-8-21(24)26-20/h2-8,11-12,14,17H,9-10,13H2,1H3
InChIKeyNIMZAVHOFGTRPX-UHFFFAOYSA-N
MW503.85 g/mol
LogP5.48
Rot. Bonds5

About 6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione

6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 123915522) has the molecular formula C23H20BrClN2O2S and a molecular weight of 503.85 g/mol. Its IUPAC name is 6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID123915522
Molecular FormulaC23H20BrClN2O2S
Molecular Weight503.85 g/mol
Exact Mass502.01
IUPAC Name6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESCN1C(=O)C(CCc2ccccc2Cl)C(=O)CC1(c1ccsc1)c1cccc(Br)n1
InChIInChI=1S/C23H20BrClN2O2S/c1-27-22(29)17(10-9-15-5-2-3-6-18(15)25)19(28)13-23(27,16-11-12-30-14-16)20-7-4-8-21(24)26-20/h2-8,11-12,14,17H,9-10,13H2,1H3
InChIKeyNIMZAVHOFGTRPX-UHFFFAOYSA-N
XLogP5.48
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.85
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione (CID 123915522) is 6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione is CN1C(=O)C(CCc2ccccc2Cl)C(=O)CC1(c1ccsc1)c1cccc(Br)n1.
What is the InChIKey of 6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is NIMZAVHOFGTRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN2O2S/c1-27-22(29)17(10-9-15-5-2-3-6-18(15)25)19(28)13-23(27,16-11-12-30-14-16)20-7-4-8-21(24)26-20/h2-8,11-12,14,17H,9-10,13H2,1H3.
What are the key properties of 6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione?
6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 503.85 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]-1-methyl-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 123915522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).