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

C25H21NO2S2 — CID 5279441

IUPAC6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione
SMILESCCc1ccc(SC2=C(Sc3ccc(CC)cc3)C(=O)c3ncccc3C2=O)cc1
InChIInChI=1S/C25H21NO2S2/c1-3-16-7-11-18(12-8-16)29-24-22(27)20-6-5-15-26-21(20)23(28)25(24)30-19-13-9-17(4-2)10-14-19/h5-15H,3-4H2,1-2H3
InChIKeyMGILGDUBAWIDOJ-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.38
Rot. Bonds6

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

6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione (PubChem CID 5279441) has the molecular formula C25H21NO2S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione.

Molecular Properties

Compound Name6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione
PubChem CID5279441
Molecular FormulaC25H21NO2S2
Molecular Weight431.58 g/mol
Exact Mass431.10
IUPAC Name6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione
SMILESCCc1ccc(SC2=C(Sc3ccc(CC)cc3)C(=O)c3ncccc3C2=O)cc1
InChIInChI=1S/C25H21NO2S2/c1-3-16-7-11-18(12-8-16)29-24-22(27)20-6-5-15-26-21(20)23(28)25(24)30-19-13-9-17(4-2)10-14-19/h5-15H,3-4H2,1-2H3
InChIKeyMGILGDUBAWIDOJ-UHFFFAOYSA-N
XLogP6.38
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.38
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

1-(6-Methylpyridin-3-yl)-2-(4-(methylsulfonyl)phenyl)ethanone
CID 9925991
5-{2-[(4-Tert-butylphenyl)sulfonyl]ethyl}-2-methyl-1-(2-oxo-2-phenylethyl)pyridinium bromide
CID 2827167
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
1-(4-Methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 57398851
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
{1-[(6-Methyl-3-pyridinyl)carbonyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone
CID 16188619

Frequently Asked Questions

What is the IUPAC name of 6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione?
The IUPAC name of 6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione (CID 5279441) is 6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione.
What is the SMILES notation for 6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione?
The canonical SMILES for 6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione is CCc1ccc(SC2=C(Sc3ccc(CC)cc3)C(=O)c3ncccc3C2=O)cc1.
What is the InChIKey of 6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione?
The InChIKey is MGILGDUBAWIDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S2/c1-3-16-7-11-18(12-8-16)29-24-22(27)20-6-5-15-26-21(20)23(28)25(24)30-19-13-9-17(4-2)10-14-19/h5-15H,3-4H2,1-2H3.
What are the key properties of 6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione?
6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione has a molecular weight of 431.58 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione is sourced from PubChem (CID 5279441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).