2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide

C25H20Cl3N3O2S — CID 23741013

About 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide

2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 23741013) has the molecular formula C25H20Cl3N3O2S and a molecular weight of 532.88 g/mol. Its IUPAC name is 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
• PubChem CID: 23741013
• Molecular Formula: C25H20Cl3N3O2S
• Molecular Weight: 532.88 g/mol
• Exact Mass: 531.03
• IUPAC Name: 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
• SMILES: CC(C)c1ccccc1-n1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nc2ccccc2c1=O
• InChI: InChI=1S/C25H20Cl3N3O2S/c1-14(2)16-7-4-6-10-21(16)31-24(33)17-8-3-5-9-20(17)29-25(31)34-13-22(32)30-23-18(27)11-15(26)12-19(23)28/h3-12,14H,13H2,1-2H3,(H,30,32)
• InChIKey: SKTKMDYKHHBBLD-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.88
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide?

The IUPAC name of 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide (CID 23741013) is 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide.

What is the SMILES notation for 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide?

The canonical SMILES for 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide is CC(C)c1ccccc1-n1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nc2ccccc2c1=O.

What is the InChIKey of 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide?

The InChIKey is SKTKMDYKHHBBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N3O2S/c1-14(2)16-7-4-6-10-21(16)31-24(33)17-8-3-5-9-20(17)29-25(31)34-13-22(32)30-23-18(27)11-15(26)12-19(23)28/h3-12,14H,13H2,1-2H3,(H,30,32).

What are the key properties of 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide?

2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 532.88 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 23741013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).