6,7-bis[(3-methylphenyl)sulfanyl]quinoline-5,8-dione

C23H17NO2S2 — CID 5279431

IUPAC6,7-bis[(3-methylphenyl)sulfanyl]quinoline-5,8-dione
SMILESCc1cccc(SC2=C(Sc3cccc(C)c3)C(=O)c3ncccc3C2=O)c1
InChIInChI=1S/C23H17NO2S2/c1-14-6-3-8-16(12-14)27-22-20(25)18-10-5-11-24-19(18)21(26)23(22)28-17-9-4-7-15(2)13-17/h3-13H,1-2H3
InChIKeyULFPCDBUSMJHCI-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.87
Rot. Bonds4

About 6,7-bis[(3-methylphenyl)sulfanyl]quinoline-5,8-dione

6,7-bis[(3-methylphenyl)sulfanyl]quinoline-5,8-dione (PubChem CID 5279431) has the molecular formula C23H17NO2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 6,7-bis[(3-methylphenyl)sulfanyl]quinoline-5,8-dione.

Molecular Properties

Compound Name6,7-bis[(3-methylphenyl)sulfanyl]quinoline-5,8-dione
PubChem CID5279431
Molecular FormulaC23H17NO2S2
Molecular Weight403.53 g/mol
Exact Mass403.07
IUPAC Name6,7-bis[(3-methylphenyl)sulfanyl]quinoline-5,8-dione
SMILESCc1cccc(SC2=C(Sc3cccc(C)c3)C(=O)c3ncccc3C2=O)c1
InChIInChI=1S/C23H17NO2S2/c1-14-6-3-8-16(12-14)27-22-20(25)18-10-5-11-24-19(18)21(26)23(22)28-17-9-4-7-15(2)13-17/h3-13H,1-2H3
InChIKeyULFPCDBUSMJHCI-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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Related Compounds

2-Methyl-1-(2-oxo-2-phenylethyl)-5-[2-(phenylthio)ethyl]pyridinium bromide
CID 2894365
5H-Pyrido[3,2-a]phenothiazin-5-one
CID 10378116
6,7-Bis-methylsulfanyl-5,8-quinolinequinone
CID 46861811
2-[4-[2-(4-Methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 2255904
5,8-Quinolinedione, 6,7-bis(phenylthio)-
CID 5279429
1-(6-Methylpyridin-3-yl)-2-(4-(methylthio)phenyl)ethanone
CID 10131325
6-Amino-7-(methylsulfanyl)quinoline-5,8-dione
CID 255967
5-{2-[(4-Tert-butylphenyl)thio]ethyl}-2-methyl-1-(2-oxo-2-phenylethyl)pyridinium bromide
CID 2893991
3-[7-(2-Carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid
CID 44579574
6-(Methylamino)-7-methylsulfanyl-quinoline-5,8-dione
CID 46861810
6-Amino-7-methylsulfinyl-quinoline-5,8-dione
CID 46861821
6-Methylsulfanyl-7-methylamino-5,8-quinolinequinone
CID 46887940

Frequently Asked Questions

What is the IUPAC name of 6,7-bis[(3-methylphenyl)sulfanyl]quinoline-5,8-dione?
The IUPAC name of 6,7-bis[(3-methylphenyl)sulfanyl]quinoline-5,8-dione (CID 5279431) is 6,7-bis[(3-methylphenyl)sulfanyl]quinoline-5,8-dione.
What is the SMILES notation for 6,7-bis[(3-methylphenyl)sulfanyl]quinoline-5,8-dione?
The canonical SMILES for 6,7-bis[(3-methylphenyl)sulfanyl]quinoline-5,8-dione is Cc1cccc(SC2=C(Sc3cccc(C)c3)C(=O)c3ncccc3C2=O)c1.
What is the InChIKey of 6,7-bis[(3-methylphenyl)sulfanyl]quinoline-5,8-dione?
The InChIKey is ULFPCDBUSMJHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2S2/c1-14-6-3-8-16(12-14)27-22-20(25)18-10-5-11-24-19(18)21(26)23(22)28-17-9-4-7-15(2)13-17/h3-13H,1-2H3.
What are the key properties of 6,7-bis[(3-methylphenyl)sulfanyl]quinoline-5,8-dione?
6,7-bis[(3-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[(3-methylphenyl)sulfanyl]quinoline-5,8-dione is sourced from PubChem (CID 5279431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).