6-(6-bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione

C21H16BrFN2O2S2 — CID 167134178

IUPAC6-(6-bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESCc1cc(F)ccc1SC1C(=O)CC(c2ccsc2)(c2cccc(Br)n2)NC1=O
InChIInChI=1S/C21H16BrFN2O2S2/c1-12-9-14(23)5-6-16(12)29-19-15(26)10-21(25-20(19)27,13-7-8-28-11-13)17-3-2-4-18(22)24-17/h2-9,11,19H,10H2,1H3,(H,25,27)
InChIKeyRLGXESVOZJPEMR-UHFFFAOYSA-N
MW491.41 g/mol
LogP4.85
Rot. Bonds4

About 6-(6-bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione

6-(6-bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 167134178) has the molecular formula C21H16BrFN2O2S2 and a molecular weight of 491.41 g/mol. Its IUPAC name is 6-(6-bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name6-(6-bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID167134178
Molecular FormulaC21H16BrFN2O2S2
Molecular Weight491.41 g/mol
Exact Mass489.98
IUPAC Name6-(6-bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESCc1cc(F)ccc1SC1C(=O)CC(c2ccsc2)(c2cccc(Br)n2)NC1=O
InChIInChI=1S/C21H16BrFN2O2S2/c1-12-9-14(23)5-6-16(12)29-19-15(26)10-21(25-20(19)27,13-7-8-28-11-13)17-3-2-4-18(22)24-17/h2-9,11,19H,10H2,1H3,(H,25,27)
InChIKeyRLGXESVOZJPEMR-UHFFFAOYSA-N
XLogP4.85
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 54.85
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-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 6-(6-bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (CID 167134178) is 6-(6-bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 6-(6-bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 6-(6-bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is Cc1cc(F)ccc1SC1C(=O)CC(c2ccsc2)(c2cccc(Br)n2)NC1=O.
What is the InChIKey of 6-(6-bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is RLGXESVOZJPEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O2S2/c1-12-9-14(23)5-6-16(12)29-19-15(26)10-21(25-20(19)27,13-7-8-28-11-13)17-3-2-4-18(22)24-17/h2-9,11,19H,10H2,1H3,(H,25,27).
What are the key properties of 6-(6-bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
6-(6-bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 491.41 g/mol, XLogP of 4.85, 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-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 167134178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).