2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione

C18H10N4O2S2 — CID 56934597

IUPAC2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione
SMILESO=C1C(Sc2ncccn2)=C(Sc2ncccn2)C(=O)c2ccccc21
InChIInChI=1S/C18H10N4O2S2/c23-13-11-5-1-2-6-12(11)14(24)16(26-18-21-9-4-10-22-18)15(13)25-17-19-7-3-8-20-17/h1-10H
InChIKeySIAZHYJHLDJXPK-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.44
Rot. Bonds4

About 2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione

2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione (PubChem CID 56934597) has the molecular formula C18H10N4O2S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione
PubChem CID56934597
Molecular FormulaC18H10N4O2S2
Molecular Weight378.44 g/mol
Exact Mass378.02
IUPAC Name2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione
SMILESO=C1C(Sc2ncccn2)=C(Sc2ncccn2)C(=O)c2ccccc21
InChIInChI=1S/C18H10N4O2S2/c23-13-11-5-1-2-6-12(11)14(24)16(26-18-21-9-4-10-22-18)15(13)25-17-19-7-3-8-20-17/h1-10H
InChIKeySIAZHYJHLDJXPK-UHFFFAOYSA-N
XLogP3.44
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione?
The IUPAC name of 2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione (CID 56934597) is 2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione?
The canonical SMILES for 2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione is O=C1C(Sc2ncccn2)=C(Sc2ncccn2)C(=O)c2ccccc21.
What is the InChIKey of 2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione?
The InChIKey is SIAZHYJHLDJXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4O2S2/c23-13-11-5-1-2-6-12(11)14(24)16(26-18-21-9-4-10-22-18)15(13)25-17-19-7-3-8-20-17/h1-10H.
What are the key properties of 2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione?
2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione has a molecular weight of 378.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione is sourced from PubChem (CID 56934597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).