6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione

C23H17NO2S2 — CID 5279430

IUPAC6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione
SMILESCc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ncccc3C2=O)cc1
InChIInChI=1S/C23H17NO2S2/c1-14-5-9-16(10-6-14)27-22-20(25)18-4-3-13-24-19(18)21(26)23(22)28-17-11-7-15(2)8-12-17/h3-13H,1-2H3
InChIKeyOXUJVROGQMFGNI-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.87
Rot. Bonds4

About 6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione

6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione (PubChem CID 5279430) has the molecular formula C23H17NO2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione.

Molecular Properties

Compound Name6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione
PubChem CID5279430
Molecular FormulaC23H17NO2S2
Molecular Weight403.53 g/mol
Exact Mass403.07
IUPAC Name6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione
SMILESCc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ncccc3C2=O)cc1
InChIInChI=1S/C23H17NO2S2/c1-14-5-9-16(10-6-14)27-22-20(25)18-4-3-13-24-19(18)21(26)23(22)28-17-11-7-15(2)8-12-17/h3-13H,1-2H3
InChIKeyOXUJVROGQMFGNI-UHFFFAOYSA-N
XLogP5.87
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione?
The IUPAC name of 6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione (CID 5279430) is 6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione.
What is the SMILES notation for 6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione?
The canonical SMILES for 6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione is Cc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ncccc3C2=O)cc1.
What is the InChIKey of 6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione?
The InChIKey is OXUJVROGQMFGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2S2/c1-14-5-9-16(10-6-14)27-22-20(25)18-4-3-13-24-19(18)21(26)23(22)28-17-11-7-15(2)8-12-17/h3-13H,1-2H3.
What are the key properties of 6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione?
6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione has a molecular weight of 403.53 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione is sourced from PubChem (CID 5279430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).