6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione

C25H21NO2S2 — CID 5279432

IUPAC6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione
SMILESCc1ccc(SC2=C(Sc3ccc(C)c(C)c3)C(=O)c3ncccc3C2=O)cc1C
InChIInChI=1S/C25H21NO2S2/c1-14-7-9-18(12-16(14)3)29-24-22(27)20-6-5-11-26-21(20)23(28)25(24)30-19-10-8-15(2)17(4)13-19/h5-13H,1-4H3
InChIKeyUIARBVQQCDMRAG-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.49
Rot. Bonds4

About 6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione

6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione (PubChem CID 5279432) has the molecular formula C25H21NO2S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione.

Molecular Properties

Compound Name6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione
PubChem CID5279432
Molecular FormulaC25H21NO2S2
Molecular Weight431.58 g/mol
Exact Mass431.10
IUPAC Name6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione
SMILESCc1ccc(SC2=C(Sc3ccc(C)c(C)c3)C(=O)c3ncccc3C2=O)cc1C
InChIInChI=1S/C25H21NO2S2/c1-14-7-9-18(12-16(14)3)29-24-22(27)20-6-5-11-26-21(20)23(28)25(24)30-19-10-8-15(2)17(4)13-19/h5-13H,1-4H3
InChIKeyUIARBVQQCDMRAG-UHFFFAOYSA-N
XLogP6.49
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.49
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[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione?
The IUPAC name of 6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione (CID 5279432) is 6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione.
What is the SMILES notation for 6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione?
The canonical SMILES for 6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione is Cc1ccc(SC2=C(Sc3ccc(C)c(C)c3)C(=O)c3ncccc3C2=O)cc1C.
What is the InChIKey of 6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione?
The InChIKey is UIARBVQQCDMRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S2/c1-14-7-9-18(12-16(14)3)29-24-22(27)20-6-5-11-26-21(20)23(28)25(24)30-19-10-8-15(2)17(4)13-19/h5-13H,1-4H3.
What are the key properties of 6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione?
6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione has a molecular weight of 431.58 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione is sourced from PubChem (CID 5279432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).