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

C28H18N4O2S2 — CID 15134035

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

3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 15134035) has the molecular formula C28H18N4O2S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
• PubChem CID: 15134035
• Molecular Formula: C28H18N4O2S2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.09
• IUPAC Name: 3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
• SMILES: O=c1c2ccccc2[nH]c(=S)n1-c1ccc(-c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)cc1
• InChI: InChI=1S/C28H18N4O2S2/c33-25-21-5-1-3-7-23(21)29-27(35)31(25)19-13-9-17(10-14-19)18-11-15-20(16-12-18)32-26(34)22-6-2-4-8-24(22)30-28(32)36/h1-16H,(H,29,35)(H,30,36)
• InChIKey: YWDQKVUZTYYQCA-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 75.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	6.08
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-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one?

The IUPAC name of 3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 15134035) is 3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one.

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

The canonical SMILES for 3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1-c1ccc(-c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)cc1.

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

The InChIKey is YWDQKVUZTYYQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O2S2/c33-25-21-5-1-3-7-23(21)29-27(35)31(25)19-13-9-17(10-14-19)18-11-15-20(16-12-18)32-26(34)22-6-2-4-8-24(22)30-28(32)36/h1-16H,(H,29,35)(H,30,36).

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

3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 506.61 g/mol, XLogP of 6.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 15134035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).