2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile

C21H14BrN3O2S2 — CID 118384481

IUPAC2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile
SMILESN#Cc1ccccc1SC1C(=O)CC(c2ccsc2)(c2cccc(Br)n2)NC1=O
InChIInChI=1S/C21H14BrN3O2S2/c22-18-7-3-6-17(24-18)21(14-8-9-28-12-14)10-15(26)19(20(27)25-21)29-16-5-2-1-4-13(16)11-23/h1-9,12,19H,10H2,(H,25,27)
InChIKeyLSXYNFZLGSFUJC-UHFFFAOYSA-N
MW484.40 g/mol
LogP4.27
Rot. Bonds4

About 2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile

2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile (PubChem CID 118384481) has the molecular formula C21H14BrN3O2S2 and a molecular weight of 484.40 g/mol. Its IUPAC name is 2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile
PubChem CID118384481
Molecular FormulaC21H14BrN3O2S2
Molecular Weight484.40 g/mol
Exact Mass482.97
IUPAC Name2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile
SMILESN#Cc1ccccc1SC1C(=O)CC(c2ccsc2)(c2cccc(Br)n2)NC1=O
InChIInChI=1S/C21H14BrN3O2S2/c22-18-7-3-6-17(24-18)21(14-8-9-28-12-14)10-15(26)19(20(27)25-21)29-16-5-2-1-4-13(16)11-23/h1-9,12,19H,10H2,(H,25,27)
InChIKeyLSXYNFZLGSFUJC-UHFFFAOYSA-N
XLogP4.27
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile?
The IUPAC name of 2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile (CID 118384481) is 2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile.
What is the SMILES notation for 2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile?
The canonical SMILES for 2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile is N#Cc1ccccc1SC1C(=O)CC(c2ccsc2)(c2cccc(Br)n2)NC1=O.
What is the InChIKey of 2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile?
The InChIKey is LSXYNFZLGSFUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O2S2/c22-18-7-3-6-17(24-18)21(14-8-9-28-12-14)10-15(26)19(20(27)25-21)29-16-5-2-1-4-13(16)11-23/h1-9,12,19H,10H2,(H,25,27).
What are the key properties of 2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile?
2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile has a molecular weight of 484.40 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-bromo-2-pyridinyl)-2,4-dioxo-6-thiophen-3-ylpiperidin-3-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118384481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).