3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one

C30H22N4O2S2 — CID 15133897

About 3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one

3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 15133897) has the molecular formula C30H22N4O2S2 and a molecular weight of 534.67 g/mol. Its IUPAC name is 3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one
• PubChem CID: 15133897
• Molecular Formula: C30H22N4O2S2
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.12
• IUPAC Name: 3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one
• SMILES: Cc1ccc(-n2c(=S)[nH]c3ccc(-c4ccc5[nH]c(=S)n(-c6ccc(C)cc6)c(=O)c5c4)cc3c2=O)cc1
• InChI: InChI=1S/C30H22N4O2S2/c1-17-3-9-21(10-4-17)33-27(35)23-15-19(7-13-25(23)31-29(33)37)20-8-14-26-24(16-20)28(36)34(30(38)32-26)22-11-5-18(2)6-12-22/h3-16H,1-2H3,(H,31,37)(H,32,38)
• InChIKey: JDXCVQBOTDYADI-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 75.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one?

The IUPAC name of 3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one (CID 15133897) is 3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one.

What is the SMILES notation for 3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one?

The canonical SMILES for 3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one is Cc1ccc(-n2c(=S)[nH]c3ccc(-c4ccc5[nH]c(=S)n(-c6ccc(C)cc6)c(=O)c5c4)cc3c2=O)cc1.

What is the InChIKey of 3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one?

The InChIKey is JDXCVQBOTDYADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O2S2/c1-17-3-9-21(10-4-17)33-27(35)23-15-19(7-13-25(23)31-29(33)37)20-8-14-26-24(16-20)28(36)34(30(38)32-26)22-11-5-18(2)6-12-22/h3-16H,1-2H3,(H,31,37)(H,32,38).

What are the key properties of 3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one?

3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 534.67 g/mol, XLogP of 6.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 15133897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).