2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione

C22H12Cl3NO2S2 — CID 5279444

IUPAC2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione
SMILESCc1cc(Cl)nc2c1C(=O)C(Sc1ccc(Cl)cc1)=C(Sc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C22H12Cl3NO2S2/c1-11-10-16(25)26-18-17(11)19(27)21(29-14-6-2-12(23)3-7-14)22(20(18)28)30-15-8-4-13(24)5-9-15/h2-10H,1H3
InChIKeyYQAUZAXLXJRYAO-UHFFFAOYSA-N
MW492.84 g/mol
LogP7.53
Rot. Bonds4

About 2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione

2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione (PubChem CID 5279444) has the molecular formula C22H12Cl3NO2S2 and a molecular weight of 492.84 g/mol. Its IUPAC name is 2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione.

Molecular Properties

Compound Name2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione
PubChem CID5279444
Molecular FormulaC22H12Cl3NO2S2
Molecular Weight492.84 g/mol
Exact Mass490.94
IUPAC Name2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione
SMILESCc1cc(Cl)nc2c1C(=O)C(Sc1ccc(Cl)cc1)=C(Sc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C22H12Cl3NO2S2/c1-11-10-16(25)26-18-17(11)19(27)21(29-14-6-2-12(23)3-7-14)22(20(18)28)30-15-8-4-13(24)5-9-15/h2-10H,1H3
InChIKeyYQAUZAXLXJRYAO-UHFFFAOYSA-N
XLogP7.53
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.84
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione?
The IUPAC name of 2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione (CID 5279444) is 2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione.
What is the SMILES notation for 2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione?
The canonical SMILES for 2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione is Cc1cc(Cl)nc2c1C(=O)C(Sc1ccc(Cl)cc1)=C(Sc1ccc(Cl)cc1)C2=O.
What is the InChIKey of 2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione?
The InChIKey is YQAUZAXLXJRYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl3NO2S2/c1-11-10-16(25)26-18-17(11)19(27)21(29-14-6-2-12(23)3-7-14)22(20(18)28)30-15-8-4-13(24)5-9-15/h2-10H,1H3.
What are the key properties of 2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione?
2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione has a molecular weight of 492.84 g/mol, XLogP of 7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione is sourced from PubChem (CID 5279444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).