3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione

C14H9N3O2S2 — CID 66927458

IUPAC3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(Sc2ccccn2)=C1Sc1ccccn1
InChIInChI=1S/C14H9N3O2S2/c18-13-11(20-9-5-1-3-7-15-9)12(14(19)17-13)21-10-6-2-4-8-16-10/h1-8H,(H,17,18,19)
InChIKeyXYVKDZSWEQHHJQ-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.23
Rot. Bonds4

About 3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione

3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione (PubChem CID 66927458) has the molecular formula C14H9N3O2S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione
PubChem CID66927458
Molecular FormulaC14H9N3O2S2
Molecular Weight315.38 g/mol
Exact Mass315.01
IUPAC Name3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(Sc2ccccn2)=C1Sc1ccccn1
InChIInChI=1S/C14H9N3O2S2/c18-13-11(20-9-5-1-3-7-15-9)12(14(19)17-13)21-10-6-2-4-8-16-10/h1-8H,(H,17,18,19)
InChIKeyXYVKDZSWEQHHJQ-UHFFFAOYSA-N
XLogP2.23
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione (CID 66927458) is 3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione is O=C1NC(=O)C(Sc2ccccn2)=C1Sc1ccccn1.
What is the InChIKey of 3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione?
The InChIKey is XYVKDZSWEQHHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2S2/c18-13-11(20-9-5-1-3-7-15-9)12(14(19)17-13)21-10-6-2-4-8-16-10/h1-8H,(H,17,18,19).
What are the key properties of 3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione?
3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione has a molecular weight of 315.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 66927458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).