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

C18H17N3O2S2 — CID 142493345

IUPAC1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione
SMILESCCC(C)N1C(=O)C(Sc2ccccn2)=C(Sc2ccccn2)C1=O
InChIInChI=1S/C18H17N3O2S2/c1-3-12(2)21-17(22)15(24-13-8-4-6-10-19-13)16(18(21)23)25-14-9-5-7-11-20-14/h4-12H,3H2,1-2H3
InChIKeySBBHBDTZVPUXMY-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.74
Rot. Bonds6

About 1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione

1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione (PubChem CID 142493345) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione
PubChem CID142493345
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione
SMILESCCC(C)N1C(=O)C(Sc2ccccn2)=C(Sc2ccccn2)C1=O
InChIInChI=1S/C18H17N3O2S2/c1-3-12(2)21-17(22)15(24-13-8-4-6-10-19-13)16(18(21)23)25-14-9-5-7-11-20-14/h4-12H,3H2,1-2H3
InChIKeySBBHBDTZVPUXMY-UHFFFAOYSA-N
XLogP3.74
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.74
H-Bond Donors ≤ 50
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 1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione (CID 142493345) is 1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione is CCC(C)N1C(=O)C(Sc2ccccn2)=C(Sc2ccccn2)C1=O.
What is the InChIKey of 1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione?
The InChIKey is SBBHBDTZVPUXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-3-12(2)21-17(22)15(24-13-8-4-6-10-19-13)16(18(21)23)25-14-9-5-7-11-20-14/h4-12H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione?
1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione has a molecular weight of 371.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3,4-bis(pyridin-2-ylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 142493345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).