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

C22H16N2O2S2 — CID 57395794

IUPAC6,7-bis[(4-methylphenyl)sulfanyl]quinazoline-5,8-dione
SMILESCc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ncncc3C2=O)cc1
InChIInChI=1S/C22H16N2O2S2/c1-13-3-7-15(8-4-13)27-21-19(25)17-11-23-12-24-18(17)20(26)22(21)28-16-9-5-14(2)6-10-16/h3-12H,1-2H3
InChIKeyBLWMUZDCLYRXKG-UHFFFAOYSA-N
MW404.52 g/mol
LogP5.27
Rot. Bonds4

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

6,7-bis[(4-methylphenyl)sulfanyl]quinazoline-5,8-dione (PubChem CID 57395794) has the molecular formula C22H16N2O2S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 6,7-bis[(4-methylphenyl)sulfanyl]quinazoline-5,8-dione.

Molecular Properties

Compound Name6,7-bis[(4-methylphenyl)sulfanyl]quinazoline-5,8-dione
PubChem CID57395794
Molecular FormulaC22H16N2O2S2
Molecular Weight404.52 g/mol
Exact Mass404.07
IUPAC Name6,7-bis[(4-methylphenyl)sulfanyl]quinazoline-5,8-dione
SMILESCc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ncncc3C2=O)cc1
InChIInChI=1S/C22H16N2O2S2/c1-13-3-7-15(8-4-13)27-21-19(25)17-11-23-12-24-18(17)20(26)22(21)28-16-9-5-14(2)6-10-16/h3-12H,1-2H3
InChIKeyBLWMUZDCLYRXKG-UHFFFAOYSA-N
XLogP5.27
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]quinazoline-5,8-dione?
The IUPAC name of 6,7-bis[(4-methylphenyl)sulfanyl]quinazoline-5,8-dione (CID 57395794) is 6,7-bis[(4-methylphenyl)sulfanyl]quinazoline-5,8-dione.
What is the SMILES notation for 6,7-bis[(4-methylphenyl)sulfanyl]quinazoline-5,8-dione?
The canonical SMILES for 6,7-bis[(4-methylphenyl)sulfanyl]quinazoline-5,8-dione is Cc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ncncc3C2=O)cc1.
What is the InChIKey of 6,7-bis[(4-methylphenyl)sulfanyl]quinazoline-5,8-dione?
The InChIKey is BLWMUZDCLYRXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2S2/c1-13-3-7-15(8-4-13)27-21-19(25)17-11-23-12-24-18(17)20(26)22(21)28-16-9-5-14(2)6-10-16/h3-12H,1-2H3.
What are the key properties of 6,7-bis[(4-methylphenyl)sulfanyl]quinazoline-5,8-dione?
6,7-bis[(4-methylphenyl)sulfanyl]quinazoline-5,8-dione has a molecular weight of 404.52 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[(4-methylphenyl)sulfanyl]quinazoline-5,8-dione is sourced from PubChem (CID 57395794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).